CID 142809

6-methyl-2-heptyne

Structural Information

Molecular Formula
C8H14
SMILES
CC#CCCC(C)C
InChI
InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h8H,6-7H2,1-3H3
InChIKey
HIEALULIKYDRQN-UHFFFAOYSA-N
Compound name
6-methylhept-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

110.10955 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 123.1
[M+Na]+ 133.09877 132.1
[M-H]- 109.10227 123.0
[M+NH4]+ 128.14337 144.0
[M+K]+ 149.07271 130.6
[M+H-H2O]+ 93.106810 113.1
[M+HCOO]- 155.10775 140.1
[M+CH3COO]- 169.12340 181.1
[M+Na-2H]- 131.08422 127.9
[M]+ 110.10900 118.7
[M]- 110.11010 118.7
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