CID 6429302

Trans-alpha-bergamotene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@H]2C[C@@H]1[C@]2(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+/m0/s1
InChIKey
YMBFCQPIMVLNIU-SOUVJXGZSA-N
Compound name
(1S,5S,6R)-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

1563
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.