CID 373867

Nsc650830

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)CSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H18N4O2S/c1-13-18(19(26)24(23(13)2)14-8-4-3-5-9-14)17(25)12-27-20-21-15-10-6-7-11-16(15)22-20/h3-11H,12H2,1-2H3,(H,21,22)
InChIKey
PFQPCYGHPXCKFR-UHFFFAOYSA-N
Compound name
4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.11505 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 189.8
[M+Na]+ 401.10427 202.1
[M-H]- 377.10777 196.5
[M+NH4]+ 396.14887 201.5
[M+K]+ 417.07821 194.6
[M+H-H2O]+ 361.11231 181.5
[M+HCOO]- 423.11325 204.7
[M+CH3COO]- 437.12890 200.4
[M+Na-2H]- 399.08972 187.3
[M]+ 378.11450 195.9
[M]- 378.11560 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.