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

121
Patents

204.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 150.3
[M+Na]+ 227.177018 158.7
[M-H]- 203.180524 155.3
[M+NH4]+ 222.221623 169.6
[M+K]+ 243.150958 155.2
[M+H-H2O]+ 187.185060 145.7
[M+HCOO]- 249.186001 169.9
[M+CH3COO]- 263.201651 193.7
[M+Na-2H]- 225.162466 152.3
[M]+ 204.18725142 154.1
[M]- 204.18834858 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

literature stripe

Patent stripe

patents stripe