CID 9835654

162515-67-5

Structural Information

Molecular Formula
C12H18O4S2
SMILES
C1CC1(CC(=O)O)CSSCC2(CC2)CC(=O)O
InChI
InChI=1S/C12H18O4S2/c13-9(14)5-11(1-2-11)7-17-18-8-12(3-4-12)6-10(15)16/h1-8H2,(H,13,14)(H,15,16)
InChIKey
CUVZSQALKWWFBI-UHFFFAOYSA-N
Compound name
2-[1-[[[1-(carboxymethyl)cyclopropyl]methyldisulfanyl]methyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

290.06464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.071916 156.8
[M+Na]+ 313.053858 160.3
[M-H]- 289.057364 159.6
[M+NH4]+ 308.098463 163.3
[M+K]+ 329.027798 158.9
[M+H-H2O]+ 273.061900 153.5
[M+HCOO]- 335.062841 162.1
[M+CH3COO]- 349.078491 203.2
[M+Na-2H]- 311.039306 156.9
[M]+ 290.06409142 164.2
[M]- 290.06518858 164.2
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