CID 38470

4-ethyl-1-bis-(2-chloroethyl)amino-2-hexyn-4-ol hydrochloride

Structural Information

Molecular Formula
C12H21Cl2NO
SMILES
CCC(CC)(C#CCN(CCCl)CCCl)O
InChI
InChI=1S/C12H21Cl2NO/c1-3-12(16,4-2)6-5-9-15(10-7-13)11-8-14/h16H,3-4,7-11H2,1-2H3
InChIKey
LGGNCEAQMHDIOZ-UHFFFAOYSA-N
Compound name
6-[bis(2-chloroethyl)amino]-3-ethylhex-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10728 155.6
[M+Na]+ 288.08922 164.9
[M+NH4]+ 283.13382 159.4
[M+K]+ 304.06316 155.8
[M-H]- 264.09272 147.2
[M+Na-2H]- 286.07467 155.9
[M]+ 265.09945 154.1
[M]- 265.10055 154.1
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.