CID 28819686

3-(1h-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H4N4O2S
SMILES
C1=CSC(=C1N2C=NN=N2)C(=O)O
InChI
InChI=1S/C6H4N4O2S/c11-6(12)5-4(1-2-13-5)10-3-7-8-9-10/h1-3H,(H,11,12)
InChIKey
QMLXLTOFAKJSEQ-UHFFFAOYSA-N
Compound name
3-(tetrazol-1-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0055 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01278 136.4
[M+Na]+ 218.99472 148.6
[M-H]- 194.99822 138.8
[M+NH4]+ 214.03932 154.1
[M+K]+ 234.96866 146.2
[M+H-H2O]+ 179.00276 129.1
[M+HCOO]- 241.00370 154.5
[M+CH3COO]- 255.01935 150.1
[M+Na-2H]- 216.98017 138.3
[M]+ 196.00495 140.3
[M]- 196.00605 140.3
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.