CID 3819983

N-(1h-benzotriazol-1-ylmethyl)-3-chloro-5-nitroaniline

Structural Information

Molecular Formula
C13H10ClN5O2
SMILES
C1=CC=C2C(=C1)N=NN2CNC3=CC(=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN5O2/c14-9-5-10(7-11(6-9)19(20)21)15-8-18-13-4-2-1-3-12(13)16-17-18/h1-7,15H,8H2
InChIKey
UCMIFHUSQUSPPS-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-3-chloro-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0523 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05958 163.5
[M+Na]+ 326.04152 172.7
[M-H]- 302.04502 167.8
[M+NH4]+ 321.08612 176.7
[M+K]+ 342.01546 162.9
[M+H-H2O]+ 286.04956 158.5
[M+HCOO]- 348.05050 183.2
[M+CH3COO]- 362.06615 197.9
[M+Na-2H]- 324.02697 173.1
[M]+ 303.05175 165.6
[M]- 303.05285 165.6
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.