CID 58167

Niosh/ed6250000

Structural Information

Molecular Formula

C₁₀H₁₀Cl₈

SMILES

C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl

InChI

InChI=1S/C10H10Cl8/c11-2-8(7(15)16)4-1-10(17,18)9(8,3-12)6(14)5(4)13/h4-7H,1-3H2

InChIKey

YNEKMCSWRMRXIR-UHFFFAOYSA-N

Compound name

2,2,5,6-tetrachloro-1,7-bis(chloromethyl)-7-(dichloromethyl)bicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 5322
Patents: 409.82907 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

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]+	410.83635	192.1
[M+Na]+	432.81829	199.6
[M+NH4]+	427.86289	199.2
[M+K]+	448.79223	191.0
[M-H]-	408.82179	189.5
[M+Na-2H]-	430.80374	192.9
[M]+	409.82852	193.8
[M]-	409.82962	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe