CID 378109

Nsc659842

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC(=S)C
InChI
InChI=1S/C13H13N3OS/c1-9-12(8-14-10(2)18)13(17)16(15-9)11-6-4-3-5-7-11/h3-8,15H,1-2H3
InChIKey
VKICTDDSMUYFCD-UHFFFAOYSA-N
Compound name
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.07794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08522 158.4
[M+Na]+ 282.06716 168.5
[M-H]- 258.07066 163.7
[M+NH4]+ 277.11176 175.2
[M+K]+ 298.04110 162.9
[M+H-H2O]+ 242.07520 150.8
[M+HCOO]- 304.07614 177.0
[M+CH3COO]- 318.09179 195.4
[M+Na-2H]- 280.05261 158.4
[M]+ 259.07739 160.3
[M]- 259.07849 160.3
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.