CID 89331

1,6-bis(3-chloro-2-hydroxypropoxy)hexane

Structural Information

Molecular Formula
C12H24Cl2O4
SMILES
C(CCCOCC(CCl)O)CCOCC(CCl)O
InChI
InChI=1S/C12H24Cl2O4/c13-7-11(15)9-17-5-3-1-2-4-6-18-10-12(16)8-14/h11-12,15-16H,1-10H2
InChIKey
LBJXEKNHZKWYDM-UHFFFAOYSA-N
Compound name
1-chloro-3-[6-(3-chloro-2-hydroxypropoxy)hexoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

302.10516 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11244 166.8
[M+Na]+ 325.09438 171.3
[M-H]- 301.09788 162.8
[M+NH4]+ 320.13898 181.9
[M+K]+ 341.06832 166.8
[M+H-H2O]+ 285.10242 163.2
[M+HCOO]- 347.10336 175.4
[M+CH3COO]- 361.11901 197.7
[M+Na-2H]- 323.07983 166.5
[M]+ 302.10461 173.8
[M]- 302.10571 173.8
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.