CID 142132

3-octyne, 7-methyl-

Structural Information

Molecular Formula
C9H16
SMILES
CCC#CCCC(C)C
InChI
InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3
InChIKey
ZDXUMWBWHSCWBK-UHFFFAOYSA-N
Compound name
7-methyloct-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

124.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 127.5
[M+Na]+ 147.114418 136.1
[M-H]- 123.117924 127.2
[M+NH4]+ 142.159023 147.9
[M+K]+ 163.088358 134.4
[M+H-H2O]+ 107.122460 117.3
[M+HCOO]- 169.123401 144.2
[M+CH3COO]- 183.139051 183.2
[M+Na-2H]- 145.099866 131.7
[M]+ 124.12465142 123.3
[M]- 124.12574858 123.3
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