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

246
Patents

174.02115 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02843 133.7
[M+Na]+ 197.01037 143.9
[M-H]- 173.01387 130.2
[M+NH4]+ 192.05497 149.7
[M+K]+ 212.98431 140.6
[M+H-H2O]+ 157.01841 126.8
[M+HCOO]- 219.01935 147.0
[M+CH3COO]- 233.03500 170.8
[M+Na-2H]- 194.99582 135.2
[M]+ 174.02060 134.2
[M]- 174.02170 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