CID 3530404

Schembl13005583

Structural Information

Molecular Formula
C13H18O
SMILES
C1CCC2=C(C1)CC3CCCC2C3=O
InChI
InChI=1S/C13H18O/c14-13-10-5-3-7-12(13)11-6-2-1-4-9(11)8-10/h10,12H,1-8H2
InChIKey
FTBHJFJPRKLLAX-UHFFFAOYSA-N
Compound name
tricyclo[7.3.1.02,7]tridec-2(7)-en-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

190.13577 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 140.5
[M+Na]+ 213.124988 145.1
[M-H]- 189.128494 142.9
[M+NH4]+ 208.169593 162.4
[M+K]+ 229.098928 141.6
[M+H-H2O]+ 173.133030 134.4
[M+HCOO]- 235.133971 154.7
[M+CH3COO]- 249.149621 151.8
[M+Na-2H]- 211.110436 146.3
[M]+ 190.13522142 133.8
[M]- 190.13631858 133.8
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

patents stripe