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]+ 256.06381 155.2
[M+Na]+ 278.04575 160.8
[M-H]- 254.04925 157.2
[M+NH4]+ 273.09035 171.3
[M+K]+ 294.01969 158.2
[M+H-H2O]+ 238.05379 148.4
[M+HCOO]- 300.05473 172.3
[M+CH3COO]- 314.07038 192.1
[M+Na-2H]- 276.03120 156.3
[M]+ 255.05598 158.5
[M]- 255.05708 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.