CID 3065254

107469-98-7

Structural Information

Molecular Formula
C29H23ClN4O2
SMILES
COC1=CC=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C29H23ClN4O2/c1-36-22-14-11-20(12-15-22)29(35)31-18-27-32-24-16-13-21(30)17-23(24)28(19-7-3-2-4-8-19)34-26-10-6-5-9-25(26)33-27/h2-17,34H,18H2,1H3,(H,31,35)
InChIKey
OKGAYUPYXBIZIX-UHFFFAOYSA-N
Compound name
N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.15094 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.15822 221.3
[M+Na]+ 517.14016 214.1
[M-H]- 493.14366 217.4
[M+NH4]+ 512.18476 217.6
[M+K]+ 533.11410 215.5
[M+H-H2O]+ 477.14820 208.9
[M+HCOO]- 539.14914 217.7
[M+CH3COO]- 553.16479 217.8
[M+Na-2H]- 515.12561 217.6
[M]+ 494.15039 217.5
[M]- 494.15149 217.5
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.