CID 63751287

1,3-dimethyl-5-(phenylsulfanyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=NN(C(=C1C(=O)O)SC2=CC=CC=C2)C
InChI
InChI=1S/C12H12N2O2S/c1-8-10(12(15)16)11(14(2)13-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKey
DYJPXFCOASLTEC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 153.8
[M+Na]+ 271.05117 163.9
[M-H]- 247.05467 157.8
[M+NH4]+ 266.09577 170.6
[M+K]+ 287.02511 159.7
[M+H-H2O]+ 231.05921 146.8
[M+HCOO]- 293.06015 170.1
[M+CH3COO]- 307.07580 190.0
[M+Na-2H]- 269.03662 153.5
[M]+ 248.06140 157.3
[M]- 248.06250 157.3
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.