CID 97539813

3108-02-9

Structural Information

Molecular Formula
C8H8FNO3
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])OC)F
InChI
InChI=1S/C8H8FNO3/c1-5-3-6(9)8(13-2)4-7(5)10(11)12/h3-4H,1-2H3
InChIKey
SLHIHMKCWVOTOZ-UHFFFAOYSA-N
Compound name
1-fluoro-2-methoxy-5-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

185.04883 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.056106 133.0
[M+Na]+ 208.038048 142.5
[M-H]- 184.041554 136.4
[M+NH4]+ 203.082653 152.7
[M+K]+ 224.011988 137.2
[M+H-H2O]+ 168.046090 131.4
[M+HCOO]- 230.047031 158.3
[M+CH3COO]- 244.062681 177.8
[M+Na-2H]- 206.023496 140.0
[M]+ 185.04828142 132.9
[M]- 185.04937858 132.9
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