CID 3056072

2-butyn-1-amine, n,n-bis(2-chloroethyl)-4-methoxy-, hydrochloride

Structural Information

Molecular Formula
C9H15Cl2NO
SMILES
COCC#CCN(CCCl)CCCl
InChI
InChI=1S/C9H15Cl2NO/c1-13-9-3-2-6-12(7-4-10)8-5-11/h4-9H2,1H3
InChIKey
XLVPAJIZGGUQJG-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-methoxybut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.05307 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06035 144.1
[M+Na]+ 246.04229 153.6
[M-H]- 222.04579 144.2
[M+NH4]+ 241.08689 162.3
[M+K]+ 262.01623 149.1
[M+H-H2O]+ 206.05033 134.6
[M+HCOO]- 268.05127 154.7
[M+CH3COO]- 282.06692 199.0
[M+Na-2H]- 244.02774 147.8
[M]+ 223.05252 144.6
[M]- 223.05362 144.6
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.