CID 73012545

1-chloro-4-(difluoromethyl)-2-nitrobenzene

Structural Information

Molecular Formula
C7H4ClF2NO2
SMILES
C1=CC(=C(C=C1C(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H4ClF2NO2/c8-5-2-1-4(7(9)10)3-6(5)11(12)13/h1-3,7H
InChIKey
XMWDAPPKYATHDH-UHFFFAOYSA-N
Compound name
1-chloro-4-(difluoromethyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

206.98987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.997146 133.7
[M+Na]+ 229.979088 143.0
[M-H]- 205.982594 135.0
[M+NH4]+ 225.023693 152.8
[M+K]+ 245.953028 135.7
[M+H-H2O]+ 189.987130 132.4
[M+HCOO]- 251.988071 152.5
[M+CH3COO]- 266.003721 179.0
[M+Na-2H]- 227.964536 139.4
[M]+ 206.98932142 131.8
[M]- 206.99041858 131.8
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