CID 165990832

Tert-butyl 2-[5-(3-bromophenyl)-2h-1,2,3,4-tetrazol-2-yl]acetate

Structural Information

Molecular Formula
C13H15BrN4O2
SMILES
CC(C)(C)OC(=O)CN1N=C(N=N1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C13H15BrN4O2/c1-13(2,3)20-11(19)8-18-16-12(15-17-18)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3
InChIKey
SRCNPJPPXXMVLJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[5-(3-bromophenyl)tetrazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.03784 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04512 167.8
[M+Na]+ 361.02706 179.9
[M-H]- 337.03056 172.7
[M+NH4]+ 356.07166 182.1
[M+K]+ 377.00100 169.0
[M+H-H2O]+ 321.03510 165.5
[M+HCOO]- 383.03604 184.0
[M+CH3COO]- 397.05169 204.3
[M+Na-2H]- 359.01251 173.3
[M]+ 338.03729 189.4
[M]- 338.03839 189.4
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.