PubChemLite - Nsc675988 (C20H20N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CN2C(=N1)C=CC3=C2C(=O)C4=CC=CC=C4S3

InChI

InChI=1S/C20H20N4O2S/c1-23(2)11-5-10-21-20(26)14-12-24-17(22-14)9-8-16-18(24)19(25)13-6-3-4-7-15(13)27-16/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,26)

InChIKey

VPBDEASCVVRRKT-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-9-oxo-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide

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]+	381.13798	187.3
[M+Na]+	403.11992	197.9
[M-H]-	379.12342	193.3
[M+NH4]+	398.16452	202.4
[M+K]+	419.09386	192.4
[M+H-H2O]+	363.12796	178.9
[M+HCOO]-	425.12890	205.6
[M+CH3COO]-	439.14455	198.3
[M+Na-2H]-	401.10537	192.9
[M]+	380.13015	196.6
[M]-	380.13125	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.13798

187.3

[M+Na]+

403.11992

197.9

[M-H]-

379.12342

193.3

[M+NH4]+

398.16452

202.4

[M+K]+

419.09386

192.4

[M+H-H2O]+

363.12796

178.9

[M+HCOO]-

425.12890

205.6

[M+CH3COO]-

439.14455

198.3

[M+Na-2H]-

401.10537

192.9

[M]+

380.13015

196.6

[M]-

380.13125

196.6

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

Nsc675988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe