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]+ 227.084876 163.1
[M+Na]+ 249.066818 172.1
[M-H]- 225.070324 167.7
[M+NH4]+ 244.111423 169.3
[M+K]+ 265.040758 170.7
[M+H-H2O]+ 209.074860 156.7
[M+HCOO]- 271.075801 173.9
[M+CH3COO]- 285.091451 171.9
[M+Na-2H]- 247.052266 165.8
[M]+ 226.07705142 170.5
[M]- 226.07814858 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.