CID 58785225

2,3-difluoro-1-methyl-4-nitrobenzene

Structural Information

Molecular Formula
C7H5F2NO2
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])F)F
InChI
InChI=1S/C7H5F2NO2/c1-4-2-3-5(10(11)12)7(9)6(4)8/h2-3H,1H3
InChIKey
DQKUCXAFYAIKFJ-UHFFFAOYSA-N
Compound name
2,3-difluoro-1-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

173.02884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.036116 127.2
[M+Na]+ 196.018058 137.3
[M-H]- 172.021564 129.3
[M+NH4]+ 191.062663 147.4
[M+K]+ 211.991998 131.4
[M+H-H2O]+ 156.026100 125.1
[M+HCOO]- 218.027041 151.6
[M+CH3COO]- 232.042691 175.5
[M+Na-2H]- 194.003506 134.1
[M]+ 173.02829142 124.3
[M]- 173.02938858 124.3
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