CID 3013489

S-[2-[(2-amino-2-oxo-ethyl)carbamoyl]-6-methoxy-phenyl] ethanethioate

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
CC(=O)SC1=C(C=CC=C1OC)C(=O)NCC(=O)N
InChI
InChI=1S/C12H14N2O4S/c1-7(15)19-11-8(4-3-5-9(11)18-2)12(17)14-6-10(13)16/h3-5H,6H2,1-2H3,(H2,13,16)(H,14,17)
InChIKey
JHASCCSJNNFJQP-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]-6-methoxyphenyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.0674 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 162.8
[M+Na]+ 305.05662 168.4
[M-H]- 281.06012 165.8
[M+NH4]+ 300.10122 178.0
[M+K]+ 321.03056 166.0
[M+H-H2O]+ 265.06466 155.5
[M+HCOO]- 327.06560 180.5
[M+CH3COO]- 341.08125 202.9
[M+Na-2H]- 303.04207 161.6
[M]+ 282.06685 165.6
[M]- 282.06795 165.6
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.