CID 215724

Brn 2297047

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CCOC(=O)CCSC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C13H17NO4S/c1-3-17-12(15)8-9-19-11-7-5-4-6-10(11)18-13(16)14-2/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKey
VTEREDLDXGWSRB-UHFFFAOYSA-N
Compound name
ethyl 3-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 164.4
[M+Na]+ 306.07705 169.9
[M-H]- 282.08055 167.6
[M+NH4]+ 301.12165 180.3
[M+K]+ 322.05099 167.7
[M+H-H2O]+ 266.08509 157.1
[M+HCOO]- 328.08603 182.5
[M+CH3COO]- 342.10168 199.2
[M+Na-2H]- 304.06250 165.0
[M]+ 283.08728 170.3
[M]- 283.08838 170.3
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.