PubChemLite - 4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide (C23H24N6O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=CN(C=C43)C(=O)CC5=CC=CS5

InChI

InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)

InChIKey

TYYNSDQVFIOSFH-UHFFFAOYSA-N

Compound name

4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.17543	202.2
[M+Na]+	471.15737	210.2
[M-H]-	447.16087	211.0
[M+NH4]+	466.20197	210.6
[M+K]+	487.13131	204.0
[M+H-H2O]+	431.16541	193.5
[M+HCOO]-	493.16635	214.8
[M+CH3COO]-	507.18200	210.4
[M+Na-2H]-	469.14282	197.0
[M]+	448.16760	204.4
[M]-	448.16870	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17543

202.2

[M+Na]+

471.15737

210.2

[M-H]-

447.16087

211.0

[M+NH4]+

466.20197

210.6

[M+K]+

487.13131

204.0

[M+H-H2O]+

431.16541

193.5

[M+HCOO]-

493.16635

214.8

[M+CH3COO]-

507.18200

210.4

[M+Na-2H]-

469.14282

197.0

[M]+

448.16760

204.4

[M]-

448.16870

204.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(4-methylpiperazin-1-yl)-n-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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