CID 5360800

Benzphenazone

Structural Information

Molecular Formula
C13H8Cl4N2
SMILES
C1=CC=C(C=C1)/C(=N/NC2=C(C=C(C=C2Cl)Cl)Cl)/Cl
InChI
InChI=1S/C13H8Cl4N2/c14-9-6-10(15)12(11(16)7-9)18-19-13(17)8-4-2-1-3-5-8/h1-7,18H/b19-13-
InChIKey
QVMATSPQIBFRPZ-UYRXBGFRSA-N
Compound name
(Z)-N-(2,4,6-trichlorophenyl)benzenecarbohydrazonoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

331.94415 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.951426 171.1
[M+Na]+ 354.933368 180.2
[M-H]- 330.936874 175.2
[M+NH4]+ 349.977973 186.0
[M+K]+ 370.907308 173.1
[M+H-H2O]+ 314.941410 166.1
[M+HCOO]- 376.942351 177.2
[M+CH3COO]- 390.958001 181.0
[M+Na-2H]- 352.918816 173.0
[M]+ 331.94360142 173.3
[M]- 331.94469858 173.3
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