CID 366238

Nsc634574

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
COC1CCC(=O)N1CCN2C3=CC=CC=C3N=C2SCC4=CC=CC=C4
InChI
InChI=1S/C21H23N3O2S/c1-26-20-12-11-19(25)24(20)14-13-23-18-10-6-5-9-17(18)22-21(23)27-15-16-7-3-2-4-8-16/h2-10,20H,11-15H2,1H3
InChIKey
OFWOQKPSGHERSM-UHFFFAOYSA-N
Compound name
1-[2-(2-benzylsulfanylbenzimidazol-1-yl)ethyl]-5-methoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1511 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 191.4
[M+Na]+ 404.14032 201.0
[M-H]- 380.14382 199.1
[M+NH4]+ 399.18492 204.7
[M+K]+ 420.11426 194.8
[M+H-H2O]+ 364.14836 182.5
[M+HCOO]- 426.14930 206.9
[M+CH3COO]- 440.16495 201.6
[M+Na-2H]- 402.12577 188.6
[M]+ 381.15055 197.2
[M]- 381.15165 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.