CID 162285

Bicyclo(3.1.1)hept-2-ene-2-butanal, 6,6-dimethyl-

Structural Information

Molecular Formula
C13H20O
SMILES
CC1(C2CC=C(C1C2)CCCC=O)C
InChI
InChI=1S/C13H20O/c1-13(2)11-7-6-10(12(13)9-11)5-3-4-8-14/h6,8,11-12H,3-5,7,9H2,1-2H3
InChIKey
OAOCPPMHQWFIRS-UHFFFAOYSA-N
Compound name
4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

192.15141 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 155.6
[M+Na]+ 215.14063 161.5
[M-H]- 191.14413 155.1
[M+NH4]+ 210.18523 175.3
[M+K]+ 231.11457 161.4
[M+H-H2O]+ 175.14867 147.3
[M+HCOO]- 237.14961 169.6
[M+CH3COO]- 251.16526 194.2
[M+Na-2H]- 213.12608 164.2
[M]+ 192.15086 169.2
[M]- 192.15196 169.2
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

patents stripe