CID 682154

122062-65-1

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]+ 270.098556 154.6
[M+Na]+ 292.080498 162.7
[M-H]- 268.084004 159.3
[M+NH4]+ 287.125103 168.3
[M+K]+ 308.054438 154.1
[M+H-H2O]+ 252.088540 149.2
[M+HCOO]- 314.089481 179.3
[M+CH3COO]- 328.105131 193.1
[M+Na-2H]- 290.065946 165.9
[M]+ 269.09073142 154.4
[M]- 269.09182858 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.