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

1360
Patents

178.13577 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 150.8
[M+Na]+ 201.124988 157.1
[M-H]- 177.128494 150.5
[M+NH4]+ 196.169593 171.0
[M+K]+ 217.098928 157.2
[M+H-H2O]+ 161.133030 142.6
[M+HCOO]- 223.133971 165.2
[M+CH3COO]- 237.149621 191.3
[M+Na-2H]- 199.110436 160.0
[M]+ 178.13522142 164.1
[M]- 178.13631858 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