CID 23541002

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

204.06473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 142.4
[M+Na]+ 227.053948 151.5
[M-H]- 203.057454 143.0
[M+NH4]+ 222.098553 156.7
[M+K]+ 243.027888 148.4
[M+H-H2O]+ 187.061990 133.0
[M+HCOO]- 249.062931 161.9
[M+CH3COO]- 263.078581 180.2
[M+Na-2H]- 225.039396 148.0
[M]+ 204.06418142 142.4
[M]- 204.06527858 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