CID 169992

Einecs 253-757-6

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1(C2CC=C(C1C2)CCCC(=O)OC)C
InChI
InChI=1S/C14H22O2/c1-14(2)11-8-7-10(12(14)9-11)5-4-6-13(15)16-3/h7,11-12H,4-6,8-9H2,1-3H3
InChIKey
MBUKQPVDYQVJCI-UHFFFAOYSA-N
Compound name
methyl 4-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

222.16199 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 165.4
[M+Na]+ 245.15121 170.2
[M-H]- 221.15471 164.5
[M+NH4]+ 240.19581 183.7
[M+K]+ 261.12515 171.0
[M+H-H2O]+ 205.15925 156.7
[M+HCOO]- 267.16019 178.1
[M+CH3COO]- 281.17584 199.1
[M+Na-2H]- 243.13666 172.2
[M]+ 222.16144 179.9
[M]- 222.16254 179.9
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

No patent data available for this compound.