CID 12458616

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

Structural Information

Molecular Formula
C4H6N4O2S
SMILES
C(CN1C(=S)N=NN1)C(=O)O
InChI
InChI=1S/C4H6N4O2S/c9-3(10)1-2-8-4(11)5-6-7-8/h1-2H2,(H,9,10)(H,5,7,11)
InChIKey
BKZLVXLDRQUFHT-UHFFFAOYSA-N
Compound name
3-(5-sulfanylidene-2H-tetrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

174.02115 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.028426 133.7
[M+Na]+ 197.010368 143.9
[M-H]- 173.013874 130.2
[M+NH4]+ 192.054973 149.7
[M+K]+ 212.984308 140.6
[M+H-H2O]+ 157.018410 126.8
[M+HCOO]- 219.019351 147.0
[M+CH3COO]- 233.035001 170.8
[M+Na-2H]- 194.995816 135.2
[M]+ 174.02060142 134.2
[M]- 174.02169858 134.2
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