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 224.3
[M+Na]+ 576.15952 217.2
[M-H]- 552.16302 220.5
[M+NH4]+ 571.20412 220.6
[M+K]+ 592.13346 218.5
[M+H-H2O]+ 536.16756 212.1
[M+HCOO]- 598.16850 220.7
[M+CH3COO]- 612.18415 220.7
[M+Na-2H]- 574.14497 220.3
[M]+ 553.16975 220.4
[M]- 553.17085 220.4
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.