CID 213932

27317-88-0

Structural Information

Molecular Formula
C9H17NO2S2
SMILES
C1CC[C@H]([C@@H](C1)C(=O)O)SSCCN
InChI
InChI=1S/C9H17NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m1/s1
InChIKey
CILZKOBQLDTNHQ-HTQZYQBOSA-N
Compound name
(1S,2R)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.07007 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07735 149.4
[M+Na]+ 258.05929 152.9
[M-H]- 234.06279 149.3
[M+NH4]+ 253.10389 166.0
[M+K]+ 274.03323 148.4
[M+H-H2O]+ 218.06733 143.4
[M+HCOO]- 280.06827 156.7
[M+CH3COO]- 294.08392 187.8
[M+Na-2H]- 256.04474 147.1
[M]+ 235.06952 146.3
[M]- 235.07062 146.3
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

No patent data available for this compound.