CID 520705

349-01-9

Structural Information

Molecular Formula
C7H5FN2O4
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C7H5FN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
InChIKey
CMIMRMOSIVTUAA-UHFFFAOYSA-N
Compound name
1-fluoro-5-methyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

301
Patents

200.02333 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03061 136.8
[M+Na]+ 223.01255 145.1
[M-H]- 199.01605 140.0
[M+NH4]+ 218.05715 154.2
[M+K]+ 238.98649 135.7
[M+H-H2O]+ 183.02059 139.5
[M+HCOO]- 245.02153 162.4
[M+CH3COO]- 259.03718 175.5
[M+Na-2H]- 220.99800 145.0
[M]+ 200.02278 133.6
[M]- 200.02388 133.6
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