CID 38466

4-methyl-1-bis-(2-chloroethyl)amino-2-octyn-4-ol hydrochloride

Structural Information

Molecular Formula
C13H23Cl2NO
SMILES
CCCCC(C)(CC#CN(CCCl)CCCl)O
InChI
InChI=1S/C13H23Cl2NO/c1-3-4-6-13(2,17)7-5-10-16(11-8-14)12-9-15/h17H,3-4,6-9,11-12H2,1-2H3
InChIKey
YDFIGGFXBKRYID-UHFFFAOYSA-N
Compound name
1-[bis(2-chloroethyl)amino]-4-methyloct-1-yn-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.11566 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12294 164.7
[M+Na]+ 302.10488 172.6
[M-H]- 278.10838 163.4
[M+NH4]+ 297.14948 180.4
[M+K]+ 318.07882 167.0
[M+H-H2O]+ 262.11292 155.2
[M+HCOO]- 324.11386 171.5
[M+CH3COO]- 338.12951 207.4
[M+Na-2H]- 300.09033 166.2
[M]+ 279.11511 164.3
[M]- 279.11621 164.3
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.