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-2,5-dimethylpyrazol-3-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]+ 215.04849 144.0
[M+Na]+ 237.03043 154.3
[M-H]- 213.03393 144.7
[M+NH4]+ 232.07503 162.2
[M+K]+ 253.00437 151.6
[M+H-H2O]+ 197.03847 138.0
[M+HCOO]- 259.03941 160.3
[M+CH3COO]- 273.05506 183.6
[M+Na-2H]- 235.01588 143.3
[M]+ 214.04066 149.0
[M]- 214.04176 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