CID 5901612

3-benzylidene camphor

Structural Information

Molecular Formula
C17H20O
SMILES
CC1(C\2CCC1(C(=O)/C2=C/C3=CC=CC=C3)C)C
InChI
InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11+
InChIKey
OIQXFRANQVWXJF-ACCUITESSA-N
Compound name
(3E)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

32
References

21110
Patents

240.15141 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.15869 157.5
[M+Na]+ 263.14063 168.8
[M+NH4]+ 258.18523 170.0
[M+K]+ 279.11457 160.6
[M-H]- 239.14413 160.4
[M+Na-2H]- 261.12608 163.9
[M]+ 240.15086 160.2
[M]- 240.15196 160.2
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