CID 3040431

Brn 2293997

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CCOC(=O)C(C)SC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C13H17NO4S/c1-4-17-12(15)9(2)19-11-8-6-5-7-10(11)18-13(16)14-3/h5-9H,4H2,1-3H3,(H,14,16)
InChIKey
MRKIFVVLDPSDPA-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 164.7
[M+Na]+ 306.077048 169.8
[M-H]- 282.080554 167.9
[M+NH4]+ 301.121653 180.5
[M+K]+ 322.050988 168.2
[M+H-H2O]+ 266.085090 157.5
[M+HCOO]- 328.086031 181.7
[M+CH3COO]- 342.101681 200.1
[M+Na-2H]- 304.062496 164.1
[M]+ 283.08728142 169.9
[M]- 283.08837858 169.9
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.