CID 3004736

Nsc659664

Structural Information

Molecular Formula
C18H14N4OS
SMILES
CC\1=NN(C(=O)/C1=C\N2C3=CC=CC=C3NC2=S)C4=CC=CC=C4
InChI
InChI=1S/C18H14N4OS/c1-12-14(17(23)22(20-12)13-7-3-2-4-8-13)11-21-16-10-6-5-9-15(16)19-18(21)24/h2-11H,1H3,(H,19,24)/b14-11-
InChIKey
WHKAAAXPODTOJI-KAMYIIQDSA-N
Compound name
(4Z)-5-methyl-2-phenyl-4-[(2-sulfanylidene-3H-benzimidazol-1-yl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.08884 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09612 179.4
[M+Na]+ 357.07806 192.9
[M-H]- 333.08156 186.0
[M+NH4]+ 352.12266 193.2
[M+K]+ 373.05200 184.1
[M+H-H2O]+ 317.08610 171.4
[M+HCOO]- 379.08704 194.7
[M+CH3COO]- 393.10269 190.8
[M+Na-2H]- 355.06351 177.5
[M]+ 334.08829 182.1
[M]- 334.08939 182.1
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.