CID 80156470

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

Structural Information

Molecular Formula
C12H14N4O2
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C2=NNN=N2
InChI
InChI=1S/C12H14N4O2/c1-12(2,3)18-11(17)9-6-4-8(5-7-9)10-13-15-16-14-10/h4-7H,1-3H3,(H,13,14,15,16)
InChIKey
YBERBPPYUSVIGX-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2H-tetrazol-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11168 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 155.5
[M+Na]+ 269.10090 167.0
[M+NH4]+ 264.14550 160.6
[M+K]+ 285.07484 164.9
[M-H]- 245.10440 154.8
[M+Na-2H]- 267.08635 161.8
[M]+ 246.11113 156.7
[M]- 246.11223 156.7
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.