CID 3071950

Brn 5369819

Structural Information

Molecular Formula
C27H20ClN5O4S2
SMILES
CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=C(C=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C27H20ClN5O4S2/c1-16-7-5-6-10-23(16)31-24(34)19(14-29-21-12-11-18(33(36)37)13-20(21)28)25(35)32(27(31)38)26-30-22(15-39-26)17-8-3-2-4-9-17/h2-13,15,19,29H,14H2,1H3
InChIKey
STRGSXLLOBHMNA-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-nitroanilino)methyl]-1-(2-methylphenyl)-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

577.0645 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.07178 233.6
[M+Na]+ 600.05372 239.2
[M-H]- 576.05722 244.9
[M+NH4]+ 595.09832 234.6
[M+K]+ 616.02766 225.2
[M+H-H2O]+ 560.06176 227.1
[M+HCOO]- 622.06270 237.7
[M+CH3COO]- 636.07835 246.6
[M+Na-2H]- 598.03917 231.4
[M]+ 577.06395 233.5
[M]- 577.06505 233.5
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.