CID 47002393

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

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
CC1=NN(C(=C1C=O)SCC(=O)O)C
InChI
InChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13)
InChIKey
FVQKIBXHZIAYEQ-UHFFFAOYSA-N
Compound name
2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

214.04121 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 144.0
[M+Na]+ 237.030428 154.3
[M-H]- 213.033934 144.7
[M+NH4]+ 232.075033 162.2
[M+K]+ 253.004368 151.6
[M+H-H2O]+ 197.038470 138.0
[M+HCOO]- 259.039411 160.3
[M+CH3COO]- 273.055061 183.6
[M+Na-2H]- 235.015876 143.3
[M]+ 214.04066142 149.0
[M]- 214.04175858 149.0
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

patents stripe