CID 7130618

2-[(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)sulfanyl]acetic acid

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 158.2
[M+Na]+ 285.06682 167.9
[M-H]- 261.07032 162.0
[M+NH4]+ 280.11142 174.4
[M+K]+ 301.04076 163.4
[M+H-H2O]+ 245.07486 151.0
[M+HCOO]- 307.07580 174.2
[M+CH3COO]- 321.09145 192.9
[M+Na-2H]- 283.05227 157.4
[M]+ 262.07705 162.0
[M]- 262.07815 162.0
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.