CID 12350

1-heptyne

Structural Information

Molecular Formula
C7H12
SMILES
CCCCCC#C
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKey
YVXHZKKCZYLQOP-UHFFFAOYSA-N
Compound name
hept-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

20244
Patents

96.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 117.6
[M+Na]+ 119.08312 127.0
[M-H]- 95.086624 117.5
[M+NH4]+ 114.12772 138.9
[M+K]+ 135.05706 125.4
[M+H-H2O]+ 79.091160 107.7
[M+HCOO]- 141.09210 135.7
[M+CH3COO]- 155.10775 178.3
[M+Na-2H]- 117.06857 124.1
[M]+ 96.093351 113.5
[M]- 96.094449 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