PubChemLite - Einecs 225-009-9 (C21H10Cl12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C21H10Cl12/c1-5-2-3-6-7(4-5)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(6)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-4,8-11H,1H3

InChIKey

IBGAOSYQYASNKV-UHFFFAOYSA-N

Compound name

1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

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]+	682.71175	249.1
[M+Na]+	704.69369	250.5
[M-H]-	680.69719	236.3
[M+NH4]+	699.73829	254.5
[M+K]+	720.66763	251.3
[M+H-H2O]+	664.70173	243.1
[M+HCOO]-	726.70267	222.3
[M+CH3COO]-	740.71832	241.4
[M+Na-2H]-	702.67914	231.7
[M]+	681.70392	231.0
[M]-	681.70502	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.71175

249.1

[M+Na]+

704.69369

250.5

[M-H]-

680.69719

236.3

[M+NH4]+

699.73829

254.5

[M+K]+

720.66763

251.3

[M+H-H2O]+

664.70173

243.1

[M+HCOO]-

726.70267

222.3

[M+CH3COO]-

740.71832

241.4

[M+Na-2H]-

702.67914

231.7

[M]+

681.70392

231.0

[M]-

681.70502

231.0

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

Einecs 225-009-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe