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]+ 189.04408 137.5
[M+Na]+ 211.02602 147.3
[M-H]- 187.02952 135.5
[M+NH4]+ 206.07062 153.7
[M+K]+ 226.99996 145.7
[M+H-H2O]+ 171.03406 130.4
[M+HCOO]- 233.03500 150.9
[M+CH3COO]- 247.05065 177.9
[M+Na-2H]- 209.01147 138.2
[M]+ 188.03625 140.4
[M]- 188.03735 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