CID 3073848

153260-35-6

Structural Information

Molecular Formula
C27H23ClN4O5S
SMILES
CC(C1C(=O)N(C(=S)N(C1=O)NC(=O)C2=CC=CC=C2Cl)C3=CC=CC=C3)C(=O)OCNC4=CC=CC=C4
InChI
InChI=1S/C27H23ClN4O5S/c1-17(26(36)37-16-29-18-10-4-2-5-11-18)22-24(34)31(19-12-6-3-7-13-19)27(38)32(25(22)35)30-23(33)20-14-8-9-15-21(20)28/h2-15,17,22,29H,16H2,1H3,(H,30,33)
InChIKey
POIPIDRAYXJNRZ-UHFFFAOYSA-N
Compound name
anilinomethyl 2-[1-[(2-chlorobenzoyl)amino]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1078 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.11508 224.3
[M+Na]+ 573.09702 236.5
[M+NH4]+ 568.14162 228.0
[M+K]+ 589.07096 228.3
[M-H]- 549.10052 230.1
[M+Na-2H]- 571.08247 231.9
[M]+ 550.10725 228.0
[M]- 550.10835 228.0
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.