CID 7130618

93350-66-4

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)O
InChI
InChI=1S/C13H14N2O2S/c1-9-13(18-8-12(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
QMLGPMCDBBGIFP-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

262.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08488 159.8
[M+Na]+ 285.06682 172.2
[M+NH4]+ 280.11142 167.1
[M+K]+ 301.04076 166.1
[M-H]- 261.07032 161.7
[M+Na-2H]- 283.05227 165.4
[M]+ 262.07705 162.5
[M]- 262.07815 162.5
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.