CID 164620022

Chembl4864416

Structural Information

Molecular Formula
C18H12ClFN2O6
SMILES
CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NCC3=C(C=C(C=C3)F)Cl
InChI
InChI=1S/C18H12ClFN2O6/c1-8-15(23)14(22(26)27)5-10-4-12(18(25)28-16(8)10)17(24)21-7-9-2-3-11(20)6-13(9)19/h2-6,23H,7H2,1H3,(H,21,24)
InChIKey
HPXTVJRWAMPIAM-UHFFFAOYSA-N
Compound name
N-[(2-chloro-4-fluorophenyl)methyl]-7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.0368 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04408 189.0
[M+Na]+ 429.02602 198.0
[M-H]- 405.02952 195.5
[M+NH4]+ 424.07062 198.6
[M+K]+ 444.99996 189.9
[M+H-H2O]+ 389.03406 185.0
[M+HCOO]- 451.03500 205.3
[M+CH3COO]- 465.05065 217.8
[M+Na-2H]- 427.01147 193.3
[M]+ 406.03625 192.8
[M]- 406.03735 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.