CID 373868

Nsc650831

Structural Information

Molecular Formula
C20H17N5O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)CSC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H17N5O4S/c1-12-18(19(27)24(23(12)2)13-6-4-3-5-7-13)17(26)11-30-20-21-15-9-8-14(25(28)29)10-16(15)22-20/h3-10H,11H2,1-2H3,(H,21,22)
InChIKey
ZMLCCAFPWXODOB-UHFFFAOYSA-N
Compound name
1,5-dimethyl-4-[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.10013 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10741 198.3
[M+Na]+ 446.08935 207.6
[M-H]- 422.09285 205.3
[M+NH4]+ 441.13395 206.6
[M+K]+ 462.06329 196.8
[M+H-H2O]+ 406.09739 193.9
[M+HCOO]- 468.09833 213.5
[M+CH3COO]- 482.11398 216.9
[M+Na-2H]- 444.07480 198.9
[M]+ 423.09958 202.0
[M]- 423.10068 202.0
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.