CID 64434

Brn 5751714

Structural Information

Molecular Formula
C13H23NO3S2
SMILES
C1C2CC3CC1CC(C2)(C3)CNCCSS(=O)(=O)O
InChI
InChI=1S/C13H23NO3S2/c15-19(16,17)18-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,14H,1-9H2,(H,15,16,17)
InChIKey
WXJSPCDCXQQQBH-UHFFFAOYSA-N
Compound name
1-[(2-sulfosulfanylethylamino)methyl]adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.11194 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11922 165.7
[M+Na]+ 328.10116 165.9
[M-H]- 304.10466 157.0
[M+NH4]+ 323.14576 186.6
[M+K]+ 344.07510 163.2
[M+H-H2O]+ 288.10920 162.5
[M+HCOO]- 350.11014 161.6
[M+CH3COO]- 364.12579 171.4
[M+Na-2H]- 326.08661 178.3
[M]+ 305.11139 170.6
[M]- 305.11249 170.6
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

No patent data available for this compound.