PubChemLite - 29637-29-4 (C23H21N3O5S)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2OC1=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C

InChI

InChI=1S/C23H21N3O5S/c1-3-25-20-9-5-6-10-21(20)31-22(25)11-7-4-8-19-16(2)24-26(23(19)27)17-12-14-18(15-13-17)32(28,29)30/h4-15H,3H2,1-2H3,(H,28,29,30)

InChIKey

ORAPKIMSYPKJRA-UHFFFAOYSA-N

Compound name

4-[4-[4-(3-ethyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

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]+	452.12746	210.9
[M+Na]+	474.10940	220.6
[M-H]-	450.11290	218.4
[M+NH4]+	469.15400	219.3
[M+K]+	490.08334	214.2
[M+H-H2O]+	434.11744	203.9
[M+HCOO]-	496.11838	221.6
[M+CH3COO]-	510.13403	224.7
[M+Na-2H]-	472.09485	207.0
[M]+	451.11963	215.4
[M]-	451.12073	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12746

210.9

[M+Na]+

474.10940

220.6

[M-H]-

450.11290

218.4

[M+NH4]+

469.15400

219.3

[M+K]+

490.08334

214.2

[M+H-H2O]+

434.11744

203.9

[M+HCOO]-

496.11838

221.6

[M+CH3COO]-

510.13403

224.7

[M+Na-2H]-

472.09485

207.0

[M]+

451.11963

215.4

[M]-

451.12073

215.4

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

29637-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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