CID 306513

1,4,5,6,7,7-hexachloro-n-(3-methoxyphenyl)-5-norbornene-2,3-dicarboximide

Structural Information

Molecular Formula
C16H9Cl6NO3
SMILES
COC1=CC=CC(=C1)N2C(=O)C3C(C2=O)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C16H9Cl6NO3/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3
InChIKey
ZBYJZCKAAWONOE-UHFFFAOYSA-N
Compound name
1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.87137 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.87865 202.8
[M+Na]+ 495.86059 214.8
[M-H]- 471.86409 202.4
[M+NH4]+ 490.90519 221.1
[M+K]+ 511.83453 208.7
[M+H-H2O]+ 455.86863 200.0
[M+HCOO]- 517.86957 192.3
[M+CH3COO]- 531.88522 208.9
[M+Na-2H]- 493.84604 196.6
[M]+ 472.87082 203.7
[M]- 472.87192 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.