CID 24846980

103687-05-4

Structural Information

Molecular Formula
C32H30ClN5OS
SMILES
CCOC1=CC=C(C=C1)NC(=S)NCCCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5
InChI
InChI=1S/C32H30ClN5OS/c1-2-39-25-17-15-24(16-18-25)35-32(40)34-20-8-13-30-36-27-19-14-23(33)21-26(27)31(22-9-4-3-5-10-22)38-29-12-7-6-11-28(29)37-30/h3-7,9-12,14-19,21,38H,2,8,13,20H2,1H3,(H2,34,35,40)
InChIKey
DPCFNVJQOUVWHV-UHFFFAOYSA-N
Compound name
1-[3-(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)propyl]-3-(4-ethoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.186 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.19328 224.7
[M+Na]+ 590.17522 217.5
[M-H]- 566.17872 220.8
[M+NH4]+ 585.21982 220.9
[M+K]+ 606.14916 218.8
[M+H-H2O]+ 550.18326 212.4
[M+HCOO]- 612.18420 221.0
[M+CH3COO]- 626.19985 221.0
[M+Na-2H]- 588.16067 220.7
[M]+ 567.18545 220.8
[M]- 567.18655 220.8
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.