CID 17868

Alpha-thujene

Structural Information

Molecular Formula
C10H16
SMILES
CC1=CCC2(C1C2)C(C)C
InChI
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChIKey
KQAZVFVOEIRWHN-UHFFFAOYSA-N
Compound name
2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

32
References

5603
Patents

136.1252 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.132476 129.9
[M+Na]+ 159.114418 140.2
[M-H]- 135.117924 135.7
[M+NH4]+ 154.159023 151.8
[M+K]+ 175.088358 138.1
[M+H-H2O]+ 119.122460 125.8
[M+HCOO]- 181.123401 151.8
[M+CH3COO]- 195.139051 180.1
[M+Na-2H]- 157.099866 135.5
[M]+ 136.12465142 133.2
[M]- 136.12574858 133.2
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