CID 101693

471-10-3

Structural Information

Molecular Formula

C₁₀H₁₇Cl

SMILES

CC(=CCCC(C)(C=C)Cl)C

InChI

InChI=1S/C10H17Cl/c1-5-10(4,11)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3

InChIKey

PJILXNRGDWHSRA-UHFFFAOYSA-N

Compound name

3-chloro-3,7-dimethylocta-1,6-diene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 172.10188 Da
Monoisotopic Mass: 4.0
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]+	173.10916	139.6
[M+Na]+	195.09110	147.0
[M-H]-	171.09460	139.7
[M+NH4]+	190.13570	161.2
[M+K]+	211.06504	143.1
[M+H-H2O]+	155.09914	136.5
[M+HCOO]-	217.10008	155.5
[M+CH3COO]-	231.11573	181.9
[M+Na-2H]-	193.07655	143.7
[M]+	172.10133	141.6
[M]-	172.10243	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe