CID 60190

107469-97-6

Structural Information

Molecular Formula
C28H21ClN4O
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NC(=NC4=CC=CC=C4N2)CNC(=O)C5=CC=CC=C5)Cl
InChI
InChI=1S/C28H21ClN4O/c29-21-15-16-23-22(17-21)27(19-9-3-1-4-10-19)33-25-14-8-7-13-24(25)32-26(31-23)18-30-28(34)20-11-5-2-6-12-20/h1-17,33H,18H2,(H,30,34)
InChIKey
ARACPQDSPBAOHI-UHFFFAOYSA-N
Compound name
N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.14038 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14766 218.2
[M+Na]+ 487.12960 211.4
[M-H]- 463.13310 214.5
[M+NH4]+ 482.17420 214.7
[M+K]+ 503.10354 212.7
[M+H-H2O]+ 447.13764 206.1
[M+HCOO]- 509.13858 214.9
[M+CH3COO]- 523.15423 215.0
[M+Na-2H]- 485.11505 215.0
[M]+ 464.13983 214.6
[M]- 464.14093 214.6
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.