CID 3000746

N-(5-hydroxy-1-phenyl-3-pyrazolyl)-alpha-(2-mercapto-5-benzimidazolylamino)acetamide

Structural Information

Molecular Formula
C18H16N6O2S
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)NC(=O)CNC3=CC4=C(C=C3)NC(=S)N4
InChI
InChI=1S/C18H16N6O2S/c25-16(10-19-11-6-7-13-14(8-11)21-18(27)20-13)22-15-9-17(26)24(23-15)12-4-2-1-3-5-12/h1-9,19,23H,10H2,(H,22,25)(H2,20,21,27)
InChIKey
KHFSEQWEZKIFSD-UHFFFAOYSA-N
Compound name
N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-2-[(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11281 183.3
[M+Na]+ 403.09475 193.2
[M-H]- 379.09825 187.5
[M+NH4]+ 398.13935 192.7
[M+K]+ 419.06869 184.1
[M+H-H2O]+ 363.10279 175.4
[M+HCOO]- 425.10373 198.3
[M+CH3COO]- 439.11938 192.3
[M+Na-2H]- 401.08020 184.7
[M]+ 380.10498 183.2
[M]- 380.10608 183.2
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.