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

1
Patents

382.8608 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.86808 183.0
[M+Na]+ 405.85002 189.4
[M-H]- 381.85352 180.6
[M+NH4]+ 400.89462 192.4
[M+K]+ 421.82396 187.6
[M+H-H2O]+ 365.85806 180.2
[M+HCOO]- 427.85900 169.0
[M+CH3COO]- 441.87465 215.0
[M+Na-2H]- 403.83547 183.3
[M]+ 382.86025 179.8
[M]- 382.86135 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