CID 87593

4-chloro-2-fluoro-5-nitrotoluene

Structural Information

Molecular Formula
C7H5ClFNO2
SMILES
CC1=CC(=C(C=C1F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
InChIKey
SJDPAVRCQNFVDM-UHFFFAOYSA-N
Compound name
1-chloro-5-fluoro-4-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

188.99928 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.00656 129.0
[M+Na]+ 211.98850 143.8
[M+NH4]+ 207.03310 137.8
[M+K]+ 227.96244 139.7
[M-H]- 187.99200 131.5
[M+Na-2H]- 209.97395 136.0
[M]+ 188.99873 132.0
[M]- 188.99983 132.0
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