CID 142422

3-methyl-1-hexyne

Structural Information

Molecular Formula
C7H12
SMILES
CCCC(C)C#C
InChI
InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3
InChIKey
OPZULQHRFNTFFZ-UHFFFAOYSA-N
Compound name
3-methylhex-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

96.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 118.8
[M+Na]+ 119.08312 128.0
[M-H]- 95.086624 118.8
[M+NH4]+ 114.12772 140.0
[M+K]+ 135.05706 126.7
[M+H-H2O]+ 79.091160 108.9
[M+HCOO]- 141.09210 136.0
[M+CH3COO]- 155.10775 179.0
[M+Na-2H]- 117.06857 124.0
[M]+ 96.093351 114.1
[M]- 96.094449 114.1
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