CID 972294

2-chloro-4-(1h-1,2,3,4-tetrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C8H5ClN4O2
SMILES
C1=CC(=C(C=C1N2C=NN=N2)Cl)C(=O)O
InChI
InChI=1S/C8H5ClN4O2/c9-7-3-5(13-4-10-11-12-13)1-2-6(7)8(14)15/h1-4H,(H,14,15)
InChIKey
CYYPBOXVGUOKCD-UHFFFAOYSA-N
Compound name
2-chloro-4-(tetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0101 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.01738 142.8
[M+Na]+ 246.99932 153.8
[M-H]- 223.00282 143.6
[M+NH4]+ 242.04392 157.3
[M+K]+ 262.97326 149.3
[M+H-H2O]+ 207.00736 134.0
[M+HCOO]- 269.00830 157.8
[M+CH3COO]- 283.02395 155.0
[M+Na-2H]- 244.98477 147.7
[M]+ 224.00955 144.7
[M]- 224.01065 144.7
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.