CID 3072176

Brn 5369891

Structural Information

Molecular Formula
C31H25N5O3S2
SMILES
C1=CC=C(C=C1)NCC2C(=O)N(C(=S)N(C2=O)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C31H25N5O3S2/c37-28(35-24-15-7-9-17-26(24)41-27-18-10-8-16-25(27)35)20-33-36-30(39)23(19-32-21-11-3-1-4-12-21)29(38)34(31(36)40)22-13-5-2-6-14-22/h1-18,23,32-33H,19-20H2
InChIKey
DHZHILYXKXSVTD-UHFFFAOYSA-N
Compound name
5-(anilinomethyl)-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

579.1399 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.14718 227.7
[M+Na]+ 602.12912 232.3
[M-H]- 578.13262 234.9
[M+NH4]+ 597.17372 228.0
[M+K]+ 618.10306 222.3
[M+H-H2O]+ 562.13716 215.7
[M+HCOO]- 624.13810 231.0
[M+CH3COO]- 638.15375 231.2
[M+Na-2H]- 600.11457 230.2
[M]+ 579.13935 226.0
[M]- 579.14045 226.0
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.