CID 165990832

2763759-17-5

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]+ 339.045116 167.8
[M+Na]+ 361.027058 179.9
[M-H]- 337.030564 172.7
[M+NH4]+ 356.071663 182.1
[M+K]+ 377.000998 169.0
[M+H-H2O]+ 321.035100 165.5
[M+HCOO]- 383.036041 184.0
[M+CH3COO]- 397.051691 204.3
[M+Na-2H]- 359.012506 173.3
[M]+ 338.03729142 189.4
[M]- 338.03838858 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.