CID 2782745

1-fluoro-5-methyl-4-(methylsulfonyl)-2-nitrobenzene

Structural Information

Molecular Formula
C8H8FNO4S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)C)[N+](=O)[O-])F
InChI
InChI=1S/C8H8FNO4S/c1-5-3-6(9)7(10(11)12)4-8(5)15(2,13)14/h3-4H,1-2H3
InChIKey
KHAYNDCHBKGURZ-UHFFFAOYSA-N
Compound name
1-fluoro-5-methyl-4-methylsulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.01581 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02309 141.4
[M+Na]+ 256.00503 151.0
[M-H]- 232.00853 144.9
[M+NH4]+ 251.04963 159.3
[M+K]+ 271.97897 144.1
[M+H-H2O]+ 216.01307 139.7
[M+HCOO]- 278.01401 160.1
[M+CH3COO]- 292.02966 181.9
[M+Na-2H]- 253.99048 146.9
[M]+ 233.01526 142.2
[M]- 233.01636 142.2
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

No patent data available for this compound.