CID 20140490

1-(difluoromethyl)-2-nitrobenzene

Structural Information

Molecular Formula
C7H5F2NO2
SMILES
C1=CC=C(C(=C1)C(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5F2NO2/c8-7(9)5-3-1-2-4-6(5)10(11)12/h1-4,7H
InChIKey
QQJFTEZEGZZSFV-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

173.02884 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.036116 128.3
[M+Na]+ 196.018058 136.3
[M-H]- 172.021564 129.7
[M+NH4]+ 191.062663 147.8
[M+K]+ 211.991998 130.8
[M+H-H2O]+ 156.026100 125.8
[M+HCOO]- 218.027041 151.7
[M+CH3COO]- 232.042691 174.0
[M+Na-2H]- 194.003506 135.2
[M]+ 173.02829142 124.0
[M]- 173.02938858 124.0
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