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 225.9
[M+Na]+ 573.09702 229.7
[M-H]- 549.10052 234.9
[M+NH4]+ 568.14162 227.4
[M+K]+ 589.07096 223.0
[M+H-H2O]+ 533.10506 214.6
[M+HCOO]- 595.10600 232.8
[M+CH3COO]- 609.12165 251.9
[M+Na-2H]- 571.08247 222.6
[M]+ 550.10725 228.3
[M]- 550.10835 228.3
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.