CID 14245

2-heptyne

Structural Information

Molecular Formula
C7H12
SMILES
CCCCC#CC
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKey
AMSFEMSYKQQCHL-UHFFFAOYSA-N
Compound name
hept-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8038
Patents

96.0939 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 117.9
[M+Na]+ 119.08312 127.4
[M-H]- 95.086624 117.8
[M+NH4]+ 114.12772 139.3
[M+K]+ 135.05706 125.8
[M+H-H2O]+ 79.091160 108.0
[M+HCOO]- 141.09210 136.1
[M+CH3COO]- 155.10775 177.7
[M+Na-2H]- 117.06857 124.4
[M]+ 96.093351 113.8
[M]- 96.094449 113.8
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