PubChemLite - Dechlorane 602 (C14H4Cl12O)

Structural Information

Molecular Formula

SMILES

[C@@H]12[C@H]3[C@H]([C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl)O[C@@H]1[C@]5(C(=C([C@@]2(C5(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H/t1-,2+,7+,8-,9-,10-,11-,12-/m0/s1

InChIKey

CDBKZZACXQLFMK-DSCPOPHVSA-N

Compound name

(1S,2S,3R,4S,7R,8S,10R,11R)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

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]+	608.65975	244.3
[M+Na]+	630.64169	244.8
[M-H]-	606.64519	231.6
[M+NH4]+	625.68629	250.0
[M+K]+	646.61563	245.8
[M+H-H2O]+	590.64973	239.5
[M+HCOO]-	652.65067	218.0
[M+CH3COO]-	666.66632	236.8
[M+Na-2H]-	628.62714	227.2
[M]+	607.65192	225.0
[M]-	607.65302	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.65975

244.3

[M+Na]+

630.64169

244.8

[M-H]-

606.64519

231.6

[M+NH4]+

625.68629

250.0

[M+K]+

646.61563

245.8

[M+H-H2O]+

590.64973

239.5

[M+HCOO]-

652.65067

218.0

[M+CH3COO]-

666.66632

236.8

[M+Na-2H]-

628.62714

227.2

[M]+

607.65192

225.0

[M]-

607.65302

225.0

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

Dechlorane 602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe