CID 307729

1-(3-fluorophenyl)-3-(2-methyl-4-nitrophenyl)urea

Structural Information

Molecular Formula
C14H12FN3O3
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)NC2=CC(=CC=C2)F
InChI
InChI=1S/C14H12FN3O3/c1-9-7-12(18(20)21)5-6-13(9)17-14(19)16-11-4-2-3-10(15)8-11/h2-8H,1H3,(H2,16,17,19)
InChIKey
PGNLQWBDTNQYSI-UHFFFAOYSA-N
Compound name
1-(3-fluorophenyl)-3-(2-methyl-4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

289.08627 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09355 159.9
[M+Na]+ 312.07549 172.0
[M+NH4]+ 307.12009 166.4
[M+K]+ 328.04943 168.6
[M-H]- 288.07899 164.4
[M+Na-2H]- 310.06094 167.4
[M]+ 289.08572 162.5
[M]- 289.08682 162.5
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