CID 4409076

2,4-bis(trichloromethyl)-4h-1,3-benzodioxin-6-amine

Structural Information

Molecular Formula
C10H7Cl6NO2
SMILES
C1=CC2=C(C=C1N)C(OC(O2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H7Cl6NO2/c11-9(12,13)7-5-3-4(17)1-2-6(5)18-8(19-7)10(14,15)16/h1-3,7-8H,17H2
InChIKey
GMCCAQCUFDMXGL-UHFFFAOYSA-N
Compound name
2,4-bis(trichloromethyl)-4H-1,3-benzodioxin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.8608 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.868076 183.0
[M+Na]+ 405.850018 189.4
[M-H]- 381.853524 180.6
[M+NH4]+ 400.894623 192.4
[M+K]+ 421.823958 187.6
[M+H-H2O]+ 365.858060 180.2
[M+HCOO]- 427.859001 169.0
[M+CH3COO]- 441.874651 215.0
[M+Na-2H]- 403.835466 183.3
[M]+ 382.86025142 179.8
[M]- 382.86134858 179.8
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

patents stripe