CID 787659

338409-65-7

Structural Information

Molecular Formula
C11H13NO4S
SMILES
COC1=CC=C(C=C1)NC(=O)CSCC(=O)O
InChI
InChI=1S/C11H13NO4S/c1-16-9-4-2-8(3-5-9)12-10(13)6-17-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
DDWQCJDPCQFDAW-UHFFFAOYSA-N
Compound name
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

255.05653 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 155.2
[M+Na]+ 278.045748 160.8
[M-H]- 254.049254 157.2
[M+NH4]+ 273.090353 171.3
[M+K]+ 294.019688 158.2
[M+H-H2O]+ 238.053790 148.4
[M+HCOO]- 300.054731 172.3
[M+CH3COO]- 314.070381 192.1
[M+Na-2H]- 276.031196 156.3
[M]+ 255.05598142 158.5
[M]- 255.05707858 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.