CID 3072179

Brn 5370526

Structural Information

Molecular Formula
C31H24ClN5O3S2
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N(C2=S)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)CNC6=CC=C(C=C6)Cl
InChI
InChI=1S/C31H24ClN5O3S2/c32-20-14-16-21(17-15-20)33-18-23-29(39)35(22-8-2-1-3-9-22)31(41)37(30(23)40)34-19-28(38)36-24-10-4-6-12-26(24)42-27-13-7-5-11-25(27)36/h1-17,23,33-34H,18-19H2
InChIKey
NJRWYRPKFROPLO-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.1009 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.10818 233.1
[M+Na]+ 636.09012 238.9
[M-H]- 612.09362 240.6
[M+NH4]+ 631.13472 233.3
[M+K]+ 652.06406 228.7
[M+H-H2O]+ 596.09816 221.9
[M+HCOO]- 658.09910 232.1
[M+CH3COO]- 672.11475 236.5
[M+Na-2H]- 634.07557 234.7
[M]+ 613.10035 234.4
[M]- 613.10145 234.4
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.