CID 12221

Propargyl chloride

Structural Information

Molecular Formula
C3H3Cl
SMILES
C#CCCl
InChI
InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2
InChIKey
LJZPPWWHKPGCHS-UHFFFAOYSA-N
Compound name
3-chloroprop-1-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

5931
Patents

73.992325 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 74.999601 106.7
[M+Na]+ 96.981543 118.5
[M-H]- 72.985049 107.1
[M+NH4]+ 92.026148 129.5
[M+K]+ 112.95548 115.7
[M+H-H2O]+ 56.989585 98.3
[M+HCOO]- 118.99053 122.0
[M+CH3COO]- 133.00618 171.0
[M+Na-2H]- 94.966991 114.8
[M]+ 73.991776 102.8
[M]- 73.992874 102.8
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