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]+ 187.053576 138.5
[M+Na]+ 209.035518 147.9
[M-H]- 185.039024 137.7
[M+NH4]+ 204.080123 157.1
[M+K]+ 225.009458 144.7
[M+H-H2O]+ 169.043560 132.8
[M+HCOO]- 231.044501 153.2
[M+CH3COO]- 245.060151 175.7
[M+Na-2H]- 207.020966 138.4
[M]+ 186.04575142 140.3
[M]- 186.04684858 140.3
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.