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]+ 284.095106 164.4
[M+Na]+ 306.077048 169.9
[M-H]- 282.080554 167.6
[M+NH4]+ 301.121653 180.3
[M+K]+ 322.050988 167.7
[M+H-H2O]+ 266.085090 157.1
[M+HCOO]- 328.086031 182.5
[M+CH3COO]- 342.101681 199.2
[M+Na-2H]- 304.062496 165.0
[M]+ 283.08728142 170.3
[M]- 283.08837858 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.