CID 25147318

Sesquithujene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@]2([C@@H]1C2)[C@H](C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m1/s1
InChIKey
UCQHFDKBUHCAFR-RBSFLKMASA-N
Compound name
(1R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

117
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 150.3
[M+Na]+ 227.17702 158.7
[M-H]- 203.18052 155.3
[M+NH4]+ 222.22162 169.6
[M+K]+ 243.15096 155.2
[M+H-H2O]+ 187.18506 145.7
[M+HCOO]- 249.18600 169.9
[M+CH3COO]- 263.20165 193.7
[M+Na-2H]- 225.16247 152.3
[M]+ 204.18725 154.1
[M]- 204.18835 154.1
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.