CID 3072185

Brn 5370880

Structural Information

Molecular Formula
C35H27N5O3S2
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=CC7=CC=CC=C76
InChI
InChI=1S/C35H27N5O3S2/c41-32(39-28-17-6-8-19-30(28)45-31-20-9-7-18-29(31)39)22-37-40-34(43)26(33(42)38(35(40)44)24-13-2-1-3-14-24)21-36-27-16-10-12-23-11-4-5-15-25(23)27/h1-20,26,36-37H,21-22H2
InChIKey
LFTCECAXYCYEHX-UHFFFAOYSA-N
Compound name
5-[(naphthalen-1-ylamino)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

629.1555 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.16278 236.0
[M+Na]+ 652.14472 240.3
[M-H]- 628.14822 243.2
[M+NH4]+ 647.18932 234.9
[M+K]+ 668.11866 230.2
[M+H-H2O]+ 612.15276 223.2
[M+HCOO]- 674.15370 237.5
[M+CH3COO]- 688.16935 238.4
[M+Na-2H]- 650.13017 239.7
[M]+ 629.15495 234.5
[M]- 629.15605 234.5
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.