CID 4962483

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

Structural Information

Molecular Formula
C7H10N2O2S
SMILES
CC1=C(C(=NN1)C)SCC(=O)O
InChI
InChI=1S/C7H10N2O2S/c1-4-7(5(2)9-8-4)12-3-6(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
WZILZAHTMWGUJV-UHFFFAOYSA-N
Compound name
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

186.0463 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05358 140.8
[M+Na]+ 209.03552 150.4
[M+NH4]+ 204.08012 147.3
[M+K]+ 225.00946 146.2
[M-H]- 185.03902 139.4
[M+Na-2H]- 207.02097 143.0
[M]+ 186.04575 141.9
[M]- 186.04685 141.9
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.