CID 16780832

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

Structural Information

Molecular Formula
C5H8N4O2S
SMILES
CC(C(=O)O)SC1=NN=NN1C
InChI
InChI=1S/C5H8N4O2S/c1-3(4(10)11)12-5-6-7-8-9(5)2/h3H,1-2H3,(H,10,11)
InChIKey
KZFCUJBAOQBABS-UHFFFAOYSA-N
Compound name
2-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.0368 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.044076 137.5
[M+Na]+ 211.026018 147.3
[M-H]- 187.029524 135.5
[M+NH4]+ 206.070623 153.7
[M+K]+ 226.999958 145.7
[M+H-H2O]+ 171.034060 130.4
[M+HCOO]- 233.035001 150.9
[M+CH3COO]- 247.050651 177.9
[M+Na-2H]- 209.011466 138.2
[M]+ 188.03625142 140.4
[M]- 188.03734858 140.4
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