CID 12700910

1,2-difluoro-4,5-dinitrobenzene

Structural Information

Molecular Formula
C6H2F2N2O4
SMILES
C1=C(C(=CC(=C1F)F)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H2F2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H
InChIKey
XOAAAPHKZDETSB-UHFFFAOYSA-N
Compound name
1,2-difluoro-4,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

203.99826 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00554 133.9
[M+Na]+ 226.98748 142.6
[M-H]- 202.99098 135.8
[M+NH4]+ 222.03208 151.0
[M+K]+ 242.96142 133.0
[M+H-H2O]+ 186.99552 135.7
[M+HCOO]- 248.99646 158.7
[M+CH3COO]- 263.01211 175.2
[M+Na-2H]- 224.97293 142.1
[M]+ 203.99771 129.2
[M]- 203.99881 129.2
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