CID 44237390

2-(7'-methylthio)heptylmalic acid

Structural Information

Molecular Formula
C12H22O5S
SMILES
CSCCCCCCCC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKey
PWAKELUEEHWVFQ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(7-methylsulfanylheptyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

278.1188 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12608 166.4
[M+Na]+ 301.10802 169.4
[M-H]- 277.11152 161.3
[M+NH4]+ 296.15262 180.3
[M+K]+ 317.08196 166.4
[M+H-H2O]+ 261.11606 161.0
[M+HCOO]- 323.11700 176.2
[M+CH3COO]- 337.13265 191.5
[M+Na-2H]- 299.09347 164.6
[M]+ 278.11825 170.2
[M]- 278.11935 170.2
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