CID 272000

7-chlorohept-1-yne

Structural Information

Molecular Formula
C7H11Cl
SMILES
C#CCCCCCCl
InChI
InChI=1S/C7H11Cl/c1-2-3-4-5-6-7-8/h1H,3-7H2
InChIKey
JHURUSBTPUNQSC-UHFFFAOYSA-N
Compound name
7-chlorohept-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

130.05493 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.06221 122.9
[M+Na]+ 153.04415 133.3
[M-H]- 129.04765 122.7
[M+NH4]+ 148.08875 143.7
[M+K]+ 169.01809 129.4
[M+H-H2O]+ 113.05219 113.8
[M+HCOO]- 175.05313 137.0
[M+CH3COO]- 189.06878 181.8
[M+Na-2H]- 151.02960 129.0
[M]+ 130.05438 120.4
[M]- 130.05548 120.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.