CID 15307653

2-[(acetylsulfanyl)methyl]butanedioic acid

Structural Information

Molecular Formula
C7H10O5S
SMILES
CC(=O)SCC(CC(=O)O)C(=O)O
InChI
InChI=1S/C7H10O5S/c1-4(8)13-3-5(7(11)12)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
XFCUZVSVGRNFOR-UHFFFAOYSA-N
Compound name
2-(acetylsulfanylmethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

206.02489 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.032166 143.0
[M+Na]+ 229.014108 148.2
[M-H]- 205.017614 140.3
[M+NH4]+ 224.058713 160.3
[M+K]+ 244.988048 147.1
[M+H-H2O]+ 189.022150 138.0
[M+HCOO]- 251.023091 155.5
[M+CH3COO]- 265.038741 179.1
[M+Na-2H]- 226.999556 140.8
[M]+ 206.02434142 145.4
[M]- 206.02543858 145.4
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

patents stripe