CID 3071944

Brn 5368880

Structural Information

Molecular Formula
C26H18ClN5O4S2
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(C(=O)N(C3=S)C4=CC=CC=C4)CNC5=C(C=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C26H18ClN5O4S2/c27-20-13-18(32(35)36)11-12-21(20)28-14-19-23(33)30(17-9-5-2-6-10-17)26(37)31(24(19)34)25-29-22(15-38-25)16-7-3-1-4-8-16/h1-13,15,19,28H,14H2
InChIKey
CSCCXFJDNMTCAD-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-nitroanilino)methyl]-1-phenyl-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.0489 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.05618 228.7
[M+Na]+ 586.03812 234.1
[M-H]- 562.04162 239.9
[M+NH4]+ 581.08272 230.1
[M+K]+ 602.01206 220.3
[M+H-H2O]+ 546.04616 222.2
[M+HCOO]- 608.04710 233.3
[M+CH3COO]- 622.06275 242.6
[M+Na-2H]- 584.02357 227.5
[M]+ 563.04835 227.9
[M]- 563.04945 227.9
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.