CID 14859132

(1r,2r,3r,6s)-3-{[2-(3-methyl-3h-diazirin-3-yl)ethyl]sulfanyl}-7-oxabicyclo[4.1.0]hept-4-en-2-ol

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CC1(N=N1)CCSC2C=CC3C(C2O)O3
InChI
InChI=1S/C10H14N2O2S/c1-10(11-12-10)4-5-15-7-3-2-6-9(14-6)8(7)13/h2-3,6-9,13H,4-5H2,1H3
InChIKey
YQXRPUYJCCCKEH-UHFFFAOYSA-N
Compound name
3-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]-7-oxabicyclo[4.1.0]hept-4-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.0776 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 163.1
[M+Na]+ 249.06682 172.1
[M-H]- 225.07032 167.7
[M+NH4]+ 244.11142 169.3
[M+K]+ 265.04076 170.7
[M+H-H2O]+ 209.07486 156.7
[M+HCOO]- 271.07580 173.9
[M+CH3COO]- 285.09145 171.9
[M+Na-2H]- 247.05227 165.8
[M]+ 226.07705 170.5
[M]- 226.07815 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.