CID 161680

Einecs 250-377-2

Structural Information

Molecular Formula

C₁₀H₁₅Cl

SMILES

CC1(C2CC=C(C1C2)CCl)C

InChI

InChI=1S/C10H15Cl/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3

InChIKey

HJMBBNXCSKYLPS-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 170.08623 Da
Monoisotopic Mass: 2.9
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]+	171.09351	143.3
[M+Na]+	193.07545	151.5
[M-H]-	169.07895	143.2
[M+NH4]+	188.12005	165.1
[M+K]+	209.04939	150.2
[M+H-H2O]+	153.08349	136.8
[M+HCOO]-	215.08443	154.0
[M+CH3COO]-	229.10008	188.2
[M+Na-2H]-	191.06090	153.3
[M]+	170.08568	157.1
[M]-	170.08678	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe