CID 3857138

65054-83-3

Structural Information

Molecular Formula
C13H17NO4S
SMILES
COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
DHVHARWVSABRLB-UHFFFAOYSA-N
Compound name
2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

283.08783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 164.3
[M+Na]+ 306.07705 168.8
[M-H]- 282.08055 166.0
[M+NH4]+ 301.12165 179.2
[M+K]+ 322.05099 166.3
[M+H-H2O]+ 266.08509 157.3
[M+HCOO]- 328.08603 179.7
[M+CH3COO]- 342.10168 199.0
[M+Na-2H]- 304.06250 163.4
[M]+ 283.08728 167.8
[M]- 283.08838 167.8
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

patents stripe