CID 116691

2-propanol, 1-chloro-3-[2-chloro-1-[[2-chloro-1-[[(3-methylheptyl)oxy]methyl]ethoxy]methyl]ethoxy]-

Structural Information

Molecular Formula
C17H33Cl3O4
SMILES
CCCCC(C)CCOCC(CCl)OCC(CCl)OCC(CCl)O
InChI
InChI=1S/C17H33Cl3O4/c1-3-4-5-14(2)6-7-22-12-16(9-19)24-13-17(10-20)23-11-15(21)8-18/h14-17,21H,3-13H2,1-2H3
InChIKey
KVFVYJSYGGLCNR-UHFFFAOYSA-N
Compound name
1-chloro-3-[1-chloro-3-[1-chloro-3-(3-methylheptoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.14444 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15172 191.3
[M+Na]+ 429.13366 194.0
[M-H]- 405.13716 187.4
[M+NH4]+ 424.17826 203.1
[M+K]+ 445.10760 189.0
[M+H-H2O]+ 389.14170 187.9
[M+HCOO]- 451.14264 193.1
[M+CH3COO]- 465.15829 220.5
[M+Na-2H]- 427.11911 186.1
[M]+ 406.14389 201.0
[M]- 406.14499 201.0
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.