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]+ 263.084876 158.2
[M+Na]+ 285.066818 167.9
[M-H]- 261.070324 162.0
[M+NH4]+ 280.111423 174.4
[M+K]+ 301.040758 163.4
[M+H-H2O]+ 245.074860 151.0
[M+HCOO]- 307.075801 174.2
[M+CH3COO]- 321.091451 192.9
[M+Na-2H]- 283.052266 157.4
[M]+ 262.07705142 162.0
[M]- 262.07814858 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.