CID 98467857

Bcn-ss-amine

Structural Information

Molecular Formula
C15H24N2O2S2
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCSSCCN)CCC#C1
InChI
InChI=1S/C15H24N2O2S2/c16-7-9-20-21-10-8-17-15(18)19-11-14-12-5-3-1-2-4-6-13(12)14/h12-14H,3-11,16H2,(H,17,18)/t12-,13+,14?
InChIKey
COXJSXQCKNEICM-PBWFPOADSA-N
Compound name
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.12793 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13521 145.9
[M+Na]+ 351.11715 149.4
[M-H]- 327.12065 147.2
[M+NH4]+ 346.16175 150.9
[M+K]+ 367.09109 148.2
[M+H-H2O]+ 311.12519 142.4
[M+HCOO]- 373.12613 150.4
[M+CH3COO]- 387.14178 235.0
[M+Na-2H]- 349.10260 145.5
[M]+ 328.12738 147.6
[M]- 328.12848 147.6
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.