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

39
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

literature stripe

Patent stripe

patents stripe