CID 6448577

Brn 5369307

Structural Information

Molecular Formula
C31H22N4O4S2
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CC=C3O)/C(=O)N(C2=S)NCC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C31H22N4O4S2/c36-25-15-7-4-10-20(25)18-22-29(38)33(21-11-2-1-3-12-21)31(40)35(30(22)39)32-19-28(37)34-23-13-5-8-16-26(23)41-27-17-9-6-14-24(27)34/h1-18,32,36H,19H2/b22-18-
InChIKey
QGUIBHBPYYSHQM-PYCFMQQDSA-N
Compound name
(5Z)-5-[(2-hydroxyphenyl)methylidene]-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

578.1083 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.11558 230.5
[M+Na]+ 601.09752 236.1
[M-H]- 577.10102 237.0
[M+NH4]+ 596.14212 230.5
[M+K]+ 617.07146 225.8
[M+H-H2O]+ 561.10556 219.0
[M+HCOO]- 623.10650 231.6
[M+CH3COO]- 637.12215 233.8
[M+Na-2H]- 599.08297 230.9
[M]+ 578.10775 228.7
[M]- 578.10885 228.7
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.