CID 38464

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10728 160.8
[M+Na]+ 288.08922 169.0
[M-H]- 264.09272 159.6
[M+NH4]+ 283.13382 177.0
[M+K]+ 304.06316 163.7
[M+H-H2O]+ 248.09726 151.5
[M+HCOO]- 310.09820 167.8
[M+CH3COO]- 324.11385 204.8
[M+Na-2H]- 286.07467 162.8
[M]+ 265.09945 160.1
[M]- 265.10055 160.1
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.