CID 838414

N-(1h-benzotriazol-1-ylmethyl)-4-bromoaniline

Structural Information

Molecular Formula
C13H11BrN4
SMILES
C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Br
InChI
InChI=1S/C13H11BrN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2
InChIKey
CLHCWGNSLRURNE-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-4-bromoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.01672 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02400 157.0
[M+Na]+ 325.00594 170.1
[M-H]- 301.00944 164.0
[M+NH4]+ 320.05054 174.6
[M+K]+ 340.97988 157.3
[M+H-H2O]+ 285.01398 154.6
[M+HCOO]- 347.01492 178.5
[M+CH3COO]- 361.03057 171.2
[M+Na-2H]- 322.99139 166.9
[M]+ 302.01617 177.0
[M]- 302.01727 177.0
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.