CID 24846978

103687-04-3

Structural Information

Molecular Formula
C31H28ClN5OS
SMILES
CCOC1=CC=C(C=C1)NC(=S)NCCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C31H28ClN5OS/c1-2-38-24-15-13-23(14-16-24)34-31(39)33-19-18-29-35-26-17-12-22(32)20-25(26)30(21-8-4-3-5-9-21)37-28-11-7-6-10-27(28)36-29/h3-17,20,37H,2,18-19H2,1H3,(H2,33,34,39)
InChIKey
YCAVJSYODFOFTP-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)ethyl]-3-(4-ethoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.1703 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.17758 211.1
[M+Na]+ 576.15952 213.5
[M+NH4]+ 571.20412 211.8
[M+K]+ 592.13346 209.6
[M-H]- 552.16302 212.1
[M+Na-2H]- 574.14497 210.3
[M]+ 553.16975 211.9
[M]- 553.17085 211.9
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.