CID 91753502

Cis-.alpha.-bergamotene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@@H]2C[C@H]1C2(C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m1/s1
InChIKey
YMBFCQPIMVLNIU-GRKKQISMSA-N
Compound name
(1R,5R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

1506
Patents

204.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 164.8
[M+Na]+ 227.17702 169.7
[M-H]- 203.18052 164.0
[M+NH4]+ 222.22162 184.1
[M+K]+ 243.15096 169.0
[M+H-H2O]+ 187.18506 156.3
[M+HCOO]- 249.18600 176.9
[M+CH3COO]- 263.20165 198.2
[M+Na-2H]- 225.16247 170.7
[M]+ 204.18725 176.8
[M]- 204.18835 176.8
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