CID 5005112

5031-76-5

Structural Information

Molecular Formula
C10H9Cl2N
SMILES
C#CCNCC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H9Cl2N/c1-2-5-13-7-8-3-4-9(11)6-10(8)12/h1,3-4,6,13H,5,7H2
InChIKey
BJXNVEGAWLTJGS-UHFFFAOYSA-N
Compound name
N-[(2,4-dichlorophenyl)methyl]prop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.0112 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01848 143.9
[M+Na]+ 236.00042 155.9
[M-H]- 212.00392 145.6
[M+NH4]+ 231.04502 161.8
[M+K]+ 251.97436 148.3
[M+H-H2O]+ 196.00846 134.2
[M+HCOO]- 258.00940 154.6
[M+CH3COO]- 272.02505 195.7
[M+Na-2H]- 233.98587 148.2
[M]+ 213.01065 140.9
[M]- 213.01175 140.9
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

patents stripe