CID 100696

4-(2-sulfosulfanylethylamino)butylcyclohexane

Structural Information

Molecular Formula
C12H25NO3S2
SMILES
C1CCC(CC1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H25NO3S2/c14-18(15,16)17-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h12-13H,1-11H2,(H,14,15,16)
InChIKey
ZXQNHZRSLAQFIO-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1276 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13488 166.3
[M+Na]+ 318.11682 168.3
[M-H]- 294.12032 165.8
[M+NH4]+ 313.16142 180.5
[M+K]+ 334.09076 163.2
[M+H-H2O]+ 278.12486 159.7
[M+HCOO]- 340.12580 173.4
[M+CH3COO]- 354.14145 197.0
[M+Na-2H]- 316.10227 166.3
[M]+ 295.12705 165.6
[M]- 295.12815 165.6
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