PubChemLite - Chembl3349417 (C24H29N7O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C24H29N7O3S/c1-3-28(4-2)24(35)26-25-22-20-7-5-6-8-21(20)30(23(22)32)17-27-13-15-29(16-14-27)18-9-11-19(12-10-18)31(33)34/h5-12,32H,3-4,13-17H2,1-2H3

InChIKey

GGDKUYLJZSQKAW-UHFFFAOYSA-N

Compound name

1,1-diethyl-3-[2-hydroxy-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]indol-3-yl]iminothiourea

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]+	496.21254	214.1
[M+Na]+	518.19448	216.4
[M-H]-	494.19798	222.8
[M+NH4]+	513.23908	219.2
[M+K]+	534.16842	207.2
[M+H-H2O]+	478.20252	206.6
[M+HCOO]-	540.20346	230.2
[M+CH3COO]-	554.21911	244.1
[M+Na-2H]-	516.17993	217.0
[M]+	495.20471	214.3
[M]-	495.20581	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.21254

214.1

[M+Na]+

518.19448

216.4

[M-H]-

494.19798

222.8

[M+NH4]+

513.23908

219.2

[M+K]+

534.16842

207.2

[M+H-H2O]+

478.20252

206.6

[M+HCOO]-

540.20346

230.2

[M+CH3COO]-

554.21911

244.1

[M+Na-2H]-

516.17993

217.0

[M]+

495.20471

214.3

[M]-

495.20581

214.3

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

Chembl3349417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe