CID 5153413

3-chloro-n-(2-propyn-1-yl)propionamide

Structural Information

Molecular Formula
C6H8ClNO
SMILES
C#CCNC(=O)CCCl
InChI
InChI=1S/C6H8ClNO/c1-2-5-8-6(9)3-4-7/h1H,3-5H2,(H,8,9)
InChIKey
PGROOLCWTKTSFM-UHFFFAOYSA-N
Compound name
3-chloro-N-prop-2-ynylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.02943 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.03671 128.1
[M+Na]+ 168.01865 137.9
[M-H]- 144.02215 127.9
[M+NH4]+ 163.06325 147.8
[M+K]+ 183.99259 134.6
[M+H-H2O]+ 128.02669 118.5
[M+HCOO]- 190.02763 142.7
[M+CH3COO]- 204.04328 184.1
[M+Na-2H]- 166.00410 133.1
[M]+ 145.02888 124.4
[M]- 145.02998 124.4
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.