CID 108415

2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbaldehyde

Structural Information

Molecular Formula
C11H18O
SMILES
CC1C(CC2CC1C2(C)C)C=O
InChI
InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3
InChIKey
VUNCLQCPKWLBRY-UHFFFAOYSA-N
Compound name
2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

141
Patents

166.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.143046 147.1
[M+Na]+ 189.124988 153.7
[M-H]- 165.128494 147.0
[M+NH4]+ 184.169593 168.1
[M+K]+ 205.098928 154.2
[M+H-H2O]+ 149.133030 139.6
[M+HCOO]- 211.133971 160.4
[M+CH3COO]- 225.149621 189.9
[M+Na-2H]- 187.110436 155.3
[M]+ 166.13522142 159.0
[M]- 166.13631858 159.0
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