CID 74020965

Tricycloekasantal

Structural Information

Molecular Formula
C12H18O
SMILES
CC1(C2CC3C1(C3C2)C)CCC=O
InChI
InChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3
InChIKey
GBXFUOBZYUTFOP-UHFFFAOYSA-N
Compound name
3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

178.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.9
[M+Na]+ 201.12499 151.7
[M-H]- 177.12849 143.6
[M+NH4]+ 196.16959 169.0
[M+K]+ 217.09893 146.9
[M+H-H2O]+ 161.13303 138.9
[M+HCOO]- 223.13397 157.5
[M+CH3COO]- 237.14962 154.4
[M+Na-2H]- 199.11044 147.1
[M]+ 178.13522 150.6
[M]- 178.13632 150.6
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