CID 10536170

Methyl 3-(2h-1,2,3,4-tetrazol-5-yl)benzoate

Structural Information

Molecular Formula
C9H8N4O2
SMILES
COC(=O)C1=CC=CC(=C1)C2=NNN=N2
InChI
InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChIKey
XHDHEDITROOBDC-UHFFFAOYSA-N
Compound name
methyl 3-(2H-tetrazol-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

204.06473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 142.4
[M+Na]+ 227.05395 151.5
[M-H]- 203.05745 143.0
[M+NH4]+ 222.09855 156.7
[M+K]+ 243.02789 148.4
[M+H-H2O]+ 187.06199 133.0
[M+HCOO]- 249.06293 161.9
[M+CH3COO]- 263.07858 180.2
[M+Na-2H]- 225.03940 148.0
[M]+ 204.06418 142.4
[M]- 204.06528 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe