CID 24846722

103687-07-6

Structural Information

Molecular Formula
C33H28ClN5O2S
SMILES
CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)CCC3=NC4=CC=CC=C4NC(=C5C=C(C=CC5=N3)Cl)C6=CC=CC=C6
InChI
InChI=1S/C33H28ClN5O2S/c1-2-41-25-15-13-24(14-16-25)35-33-39(31(40)21-42-33)19-18-30-36-27-17-12-23(34)20-26(27)32(22-8-4-3-5-9-22)38-29-11-7-6-10-28(29)37-30/h3-17,20,38H,2,18-19,21H2,1H3
InChIKey
MRZYUNXEGNASHQ-UHFFFAOYSA-N
Compound name
3-[2-(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)ethyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.1652 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.17248 227.4
[M+Na]+ 616.15442 219.6
[M-H]- 592.15792 223.3
[M+NH4]+ 611.19902 223.3
[M+K]+ 632.12836 221.1
[M+H-H2O]+ 576.16246 214.8
[M+HCOO]- 638.16340 223.4
[M+CH3COO]- 652.17905 223.3
[M+Na-2H]- 614.13987 222.8
[M]+ 593.16465 223.2
[M]- 593.16575 223.2
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.