CID 3013512

Methyl 2-[2-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate

Structural Information

Molecular Formula
C18H16N2O5S
SMILES
COC(=O)C1=CC=CC=C1C(=O)SC2=CC=CC=C2C(=O)NCC(=O)N
InChI
InChI=1S/C18H16N2O5S/c1-25-17(23)11-6-2-3-7-12(11)18(24)26-14-9-5-4-8-13(14)16(22)20-10-15(19)21/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)
InChIKey
XKZHYPQCIJYWBY-UHFFFAOYSA-N
Compound name
methyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylcarbonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.078 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08528 186.2
[M+Na]+ 395.06722 190.2
[M-H]- 371.07072 191.8
[M+NH4]+ 390.11182 196.9
[M+K]+ 411.04116 187.0
[M+H-H2O]+ 355.07526 177.3
[M+HCOO]- 417.07620 202.9
[M+CH3COO]- 431.09185 218.5
[M+Na-2H]- 393.05267 184.2
[M]+ 372.07745 188.7
[M]- 372.07855 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.