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

7
Patents

206.98987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.99715 133.7
[M+Na]+ 229.97909 143.0
[M-H]- 205.98259 135.0
[M+NH4]+ 225.02369 152.8
[M+K]+ 245.95303 135.7
[M+H-H2O]+ 189.98713 132.4
[M+HCOO]- 251.98807 152.5
[M+CH3COO]- 266.00372 179.0
[M+Na-2H]- 227.96454 139.4
[M]+ 206.98932 131.8
[M]- 206.99042 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