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: 8057
Patents: 136.1252 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	137.13248	129.9
[M+Na]+	159.11442	140.2
[M-H]-	135.11792	135.7
[M+NH4]+	154.15902	151.8
[M+K]+	175.08836	138.1
[M+H-H2O]+	119.12246	125.8
[M+HCOO]-	181.12340	151.8
[M+CH3COO]-	195.13905	180.1
[M+Na-2H]-	157.09987	135.5
[M]+	136.12465	133.2
[M]-	136.12575	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe