CID 3072181

Brn 5371380

Structural Information

Molecular Formula
C31H24N6O5S2
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)[N+](=O)[O-]
InChI
InChI=1S/C31H24N6O5S2/c38-28(35-24-10-4-6-12-26(24)44-27-13-7-5-11-25(27)35)19-33-36-30(40)23(18-32-20-14-16-22(17-15-20)37(41)42)29(39)34(31(36)43)21-8-2-1-3-9-21/h1-17,23,32-33H,18-19H2
InChIKey
KVDSUPIDKHNCPR-UHFFFAOYSA-N
Compound name
5-[(4-nitroanilino)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

624.12494 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13222 231.7
[M+Na]+ 647.11416 232.2
[M-H]- 623.11766 238.4
[M+NH4]+ 642.15876 228.3
[M+K]+ 663.08810 219.4
[M+H-H2O]+ 607.12220 223.0
[M+HCOO]- 669.12314 234.9
[M+CH3COO]- 683.13879 260.3
[M+Na-2H]- 645.09961 237.9
[M]+ 624.12439 227.4
[M]- 624.12549 227.4
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.