PubChemLite - Petrichloral (C13H16Cl12O8)

Structural Information

Molecular Formula

SMILES

C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2

InChIKey

OKACKALPXHBEMA-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	720.71803	233.0
[M+Na]+	742.69997	226.6
[M-H]-	718.70347	218.0
[M+NH4]+	737.74457	227.9
[M+K]+	758.67391	232.9
[M+H-H2O]+	702.70801	230.8
[M+HCOO]-	764.70895	202.1
[M+CH3COO]-	778.72460	247.6
[M+Na-2H]-	740.68542	219.4
[M]+	719.71020	213.9
[M]-	719.71130	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.71803

233.0

[M+Na]+

742.69997

226.6

[M-H]-

718.70347

218.0

[M+NH4]+

737.74457

227.9

[M+K]+

758.67391

232.9

[M+H-H2O]+

702.70801

230.8

[M+HCOO]-

764.70895

202.1

[M+CH3COO]-

778.72460

247.6

[M+Na-2H]-

740.68542

219.4

[M]+

719.71020

213.9

[M]-

719.71130

213.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Petrichloral

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe