CID 529268

6-methylhept-1-yne

Structural Information

Molecular Formula
C8H14
SMILES
CC(C)CCCC#C
InChI
InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h1,8H,5-7H2,2-3H3
InChIKey
CODOVMCZKJILBE-UHFFFAOYSA-N
Compound name
6-methylhept-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

445
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 122.8
[M+Na]+ 133.09877 131.7
[M-H]- 109.10227 122.7
[M+NH4]+ 128.14337 143.6
[M+K]+ 149.07271 130.2
[M+H-H2O]+ 93.106810 112.8
[M+HCOO]- 155.10775 139.8
[M+CH3COO]- 169.12340 181.7
[M+Na-2H]- 131.08422 127.6
[M]+ 110.10900 118.5
[M]- 110.11010 118.5
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