CID 4065091

2-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CC(C(=O)O)SC1=NN=CN1C
InChI
InChI=1S/C6H9N3O2S/c1-4(5(10)11)12-6-8-7-3-9(6)2/h3-4H,1-2H3,(H,10,11)
InChIKey
XCOHBZMWQFIYRS-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04883 138.0
[M+Na]+ 210.03077 147.2
[M-H]- 186.03427 137.1
[M+NH4]+ 205.07537 155.5
[M+K]+ 226.00471 145.5
[M+H-H2O]+ 170.03881 131.2
[M+HCOO]- 232.03975 152.3
[M+CH3COO]- 246.05540 177.8
[M+Na-2H]- 208.01622 138.2
[M]+ 187.04100 140.7
[M]- 187.04210 140.7
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

No patent data available for this compound.