CID 3073847

153260-30-1

Structural Information

Molecular Formula
C20H16ClN3O5S
SMILES
CC(C1C(=O)N(C(=S)N(C1=O)NC(=O)C2=CC=CC=C2Cl)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H16ClN3O5S/c1-11(19(28)29)15-17(26)23(12-7-3-2-4-8-12)20(30)24(18(15)27)22-16(25)13-9-5-6-10-14(13)21/h2-11,15H,1H3,(H,22,25)(H,28,29)
InChIKey
DDJWJRKDYLMWOD-UHFFFAOYSA-N
Compound name
2-[1-[(2-chlorobenzoyl)amino]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04993 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05721 197.4
[M+Na]+ 468.03915 203.7
[M-H]- 444.04265 203.2
[M+NH4]+ 463.08375 203.7
[M+K]+ 484.01309 197.4
[M+H-H2O]+ 428.04719 189.0
[M+HCOO]- 490.04813 203.0
[M+CH3COO]- 504.06378 228.8
[M+Na-2H]- 466.02460 193.3
[M]+ 445.04938 199.0
[M]- 445.05048 199.0
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.