CID 28915448

3-[(5-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CC1=NC(=NN1)SCCC(=O)O
InChI
InChI=1S/C6H9N3O2S/c1-4-7-6(9-8-4)12-3-2-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9)
InChIKey
FCSMOXUAVKGBDP-UHFFFAOYSA-N
Compound name
3-[(5-methyl-1H-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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04883 138.3
[M+Na]+ 210.03077 147.4
[M-H]- 186.03427 135.9
[M+NH4]+ 205.07537 155.2
[M+K]+ 226.00471 144.3
[M+H-H2O]+ 170.03881 131.7
[M+HCOO]- 232.03975 152.2
[M+CH3COO]- 246.05540 174.4
[M+Na-2H]- 208.01622 139.2
[M]+ 187.04100 139.8
[M]- 187.04210 139.8
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.