CID 11062748

1-(4-chlorophenyl)prop-2-yn-1-amine

Structural Information

Molecular Formula
C9H8ClN
SMILES
C#CC(C1=CC=C(C=C1)Cl)N
InChI
InChI=1S/C9H8ClN/c1-2-9(11)7-3-5-8(10)6-4-7/h1,3-6,9H,11H2
InChIKey
FQBCINVPQPLNQO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)prop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

165.03453 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 136.4
[M+Na]+ 188.023748 147.3
[M-H]- 164.027254 138.3
[M+NH4]+ 183.068353 155.2
[M+K]+ 203.997688 141.4
[M+H-H2O]+ 148.031790 126.0
[M+HCOO]- 210.032731 150.5
[M+CH3COO]- 224.048381 187.9
[M+Na-2H]- 186.009196 140.4
[M]+ 165.03398142 130.3
[M]- 165.03507858 130.3
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