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 157.3
[M+Na]+ 269.10090 165.6
[M-H]- 245.10440 157.9
[M+NH4]+ 264.14550 170.2
[M+K]+ 285.07484 162.3
[M+H-H2O]+ 229.10894 148.2
[M+HCOO]- 291.10988 174.2
[M+CH3COO]- 305.12553 188.8
[M+Na-2H]- 267.08635 162.2
[M]+ 246.11113 157.8
[M]- 246.11223 157.8
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.