CID 605342

Phenanthrene, decachloro-

Structural Information

Molecular Formula
C14Cl10
SMILES
C12=C3C(=C(C(=C1C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C14Cl10/c15-5-1-2-4(10(20)14(24)12(22)6(2)16)8(18)7(17)3(1)9(19)13(23)11(5)21
InChIKey
AGUQSHNDMREDCR-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6,7,8,9,10-decachlorophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

517.68854 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.69582 217.0
[M+Na]+ 540.67776 221.4
[M-H]- 516.68126 205.0
[M+NH4]+ 535.72236 220.0
[M+K]+ 556.65170 223.6
[M+H-H2O]+ 500.68580 213.0
[M+HCOO]- 562.68674 193.1
[M+CH3COO]- 576.70239 214.1
[M+Na-2H]- 538.66321 204.4
[M]+ 517.68799 204.8
[M]- 517.68909 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe