CID 38506

4,7-dimethyl-1-bis-(2-chloroethyl)amino-2-octyn-4-ol hydrochloride

Structural Information

Molecular Formula
C14H25Cl2NO
SMILES
CC(C)CCC(C)(CC#CN(CCCl)CCCl)O
InChI
InChI=1S/C14H25Cl2NO/c1-13(2)5-7-14(3,18)6-4-10-17(11-8-15)12-9-16/h13,18H,5-9,11-12H2,1-3H3
InChIKey
AYCNTCPJOJQECX-UHFFFAOYSA-N
Compound name
1-[bis(2-chloroethyl)amino]-4,7-dimethyloct-1-yn-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.13132 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13860 168.9
[M+Na]+ 316.12054 176.3
[M-H]- 292.12404 167.6
[M+NH4]+ 311.16514 184.1
[M+K]+ 332.09448 170.8
[M+H-H2O]+ 276.12858 159.5
[M+HCOO]- 338.12952 174.6
[M+CH3COO]- 352.14517 210.7
[M+Na-2H]- 314.10599 168.9
[M]+ 293.13077 168.4
[M]- 293.13187 168.4
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.