CID 24846724

103687-08-7

Structural Information

Molecular Formula
C34H30ClN5O2S
SMILES
CCOC1=CC=C(C=C1)N=C2N(C(=O)CS2)CCCC3=NC4=CC=CC=C4NC(=C5C=C(C=CC5=N3)Cl)C6=CC=CC=C6
InChI
InChI=1S/C34H30ClN5O2S/c1-2-42-26-17-15-25(16-18-26)36-34-40(32(41)22-43-34)20-8-13-31-37-28-19-14-24(35)21-27(28)33(23-9-4-3-5-10-23)39-30-12-7-6-11-29(30)38-31/h3-7,9-12,14-19,21,39H,2,8,13,20,22H2,1H3
InChIKey
XSUDXZBRBDYWDD-UHFFFAOYSA-N
Compound name
3-[3-(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)propyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.18085 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.18813 227.7
[M+Na]+ 630.17007 219.9
[M-H]- 606.17357 223.6
[M+NH4]+ 625.21467 223.7
[M+K]+ 646.14401 221.5
[M+H-H2O]+ 590.17811 215.1
[M+HCOO]- 652.17905 223.7
[M+CH3COO]- 666.19470 223.6
[M+Na-2H]- 628.15552 223.2
[M]+ 607.18030 223.5
[M]- 607.18140 223.5
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.