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

12
Patents

290.06464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07192 156.8
[M+Na]+ 313.05386 160.3
[M-H]- 289.05736 159.6
[M+NH4]+ 308.09846 163.3
[M+K]+ 329.02780 158.9
[M+H-H2O]+ 273.06190 153.5
[M+HCOO]- 335.06284 162.1
[M+CH3COO]- 349.07849 203.2
[M+Na-2H]- 311.03931 156.9
[M]+ 290.06409 164.2
[M]- 290.06519 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