CID 140990

2-methyl-1-hexen-3-yne

Structural Information

Molecular Formula
C7H10
SMILES
CCC#CC(=C)C
InChI
InChI=1S/C7H10/c1-4-5-6-7(2)3/h2,4H2,1,3H3
InChIKey
IXPWKHNDQICVPZ-UHFFFAOYSA-N
Compound name
2-methylhex-1-en-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6246
Patents

94.07825 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.085526 119.0
[M+Na]+ 117.067468 128.7
[M-H]- 93.070974 119.2
[M+NH4]+ 112.112073 140.4
[M+K]+ 133.041408 126.9
[M+H-H2O]+ 77.075510 109.3
[M+HCOO]- 139.076451 136.5
[M+CH3COO]- 153.092101 176.9
[M+Na-2H]- 115.052916 124.2
[M]+ 94.07770142 113.6
[M]- 94.07879858 113.6
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