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 138.5
[M+Na]+ 209.03552 147.9
[M-H]- 185.03902 137.7
[M+NH4]+ 204.08012 157.1
[M+K]+ 225.00946 144.7
[M+H-H2O]+ 169.04356 132.8
[M+HCOO]- 231.04450 153.2
[M+CH3COO]- 245.06015 175.7
[M+Na-2H]- 207.02097 138.4
[M]+ 186.04575 140.3
[M]- 186.04685 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.