CID 682154

Benzotriazol-1-ylmethyl-(3-nitro-phenyl)-amine

Structural Information

Molecular Formula
C13H11N5O2
SMILES
C1=CC=C2C(=C1)N=NN2CNC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O2/c19-18(20)11-5-3-4-10(8-11)14-9-17-13-7-2-1-6-12(13)15-16-17/h1-8,14H,9H2
InChIKey
FSJMZFUALNDQSF-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.09128 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09856 154.6
[M+Na]+ 292.08050 162.7
[M-H]- 268.08400 159.3
[M+NH4]+ 287.12510 168.3
[M+K]+ 308.05444 154.1
[M+H-H2O]+ 252.08854 149.2
[M+HCOO]- 314.08948 179.3
[M+CH3COO]- 328.10513 193.1
[M+Na-2H]- 290.06595 165.9
[M]+ 269.09073 154.4
[M]- 269.09183 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.