CID 118839034

1806427-78-0

Structural Information

Molecular Formula
C8H7ClFNO2
SMILES
CC1=CC(=C(C=C1CCl)[N+](=O)[O-])F
InChI
InChI=1S/C8H7ClFNO2/c1-5-2-7(10)8(11(12)13)3-6(5)4-9/h2-3H,4H2,1H3
InChIKey
HFIZMSMPFGCGIY-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-fluoro-2-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.01494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.022216 136.7
[M+Na]+ 226.004158 146.7
[M-H]- 202.007664 139.6
[M+NH4]+ 221.048763 156.5
[M+K]+ 241.978098 139.2
[M+H-H2O]+ 186.012200 136.3
[M+HCOO]- 248.013141 157.1
[M+CH3COO]- 262.028791 179.6
[M+Na-2H]- 223.989606 142.9
[M]+ 203.01439142 137.3
[M]- 203.01548858 137.3
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

No patent data available for this compound.