CID 2747685

84029-50-5

Structural Information

Molecular Formula

C₁₁H₁₃NO₄S

SMILES

CCOC1=CC(=C(C=C1)C(=O)N)SCC(=O)O

InChI

InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)

InChIKey

XETNLDWLMNXRIA-UHFFFAOYSA-N

Compound name

2-(2-carbamoyl-5-ethoxyphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 255.05653 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	256.06381	154.9
[M+Na]+	278.04575	161.4
[M-H]-	254.04925	156.7
[M+NH4]+	273.09035	171.0
[M+K]+	294.01969	158.4
[M+H-H2O]+	238.05379	148.4
[M+HCOO]-	300.05473	171.4
[M+CH3COO]-	314.07038	193.5
[M+Na-2H]-	276.03120	154.3
[M]+	255.05598	157.8
[M]-	255.05708	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe