CID 118111

33885-51-7

Structural Information

Molecular Formula
C12H18O
SMILES
CC1(C2CC=C(C1C2)CCC=O)C
InChI
InChI=1S/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3
InChIKey
DDFGFKGJBOILQZ-UHFFFAOYSA-N
Compound name
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1282
Patents

178.13577 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 150.8
[M+Na]+ 201.12499 157.1
[M-H]- 177.12849 150.5
[M+NH4]+ 196.16959 171.0
[M+K]+ 217.09893 157.2
[M+H-H2O]+ 161.13303 142.6
[M+HCOO]- 223.13397 165.2
[M+CH3COO]- 237.14962 191.3
[M+Na-2H]- 199.11044 160.0
[M]+ 178.13522 164.1
[M]- 178.13632 164.1
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