CID 10047105

Chembl212320

Structural Information

Molecular Formula
C21H16FN3O5
SMILES
CN(C)C(=O)OC1=C2C(=C(C3=C1C=CC=N3)O)C(=O)N(C2=O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FN3O5/c1-24(2)21(29)30-18-13-4-3-9-23-16(13)17(26)14-15(18)20(28)25(19(14)27)10-11-5-7-12(22)8-6-11/h3-9,26H,10H2,1-2H3
InChIKey
LECMSGCIFVVUCD-UHFFFAOYSA-N
Compound name
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

409.1074 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11468 194.1
[M+Na]+ 432.09662 203.7
[M-H]- 408.10012 199.9
[M+NH4]+ 427.14122 205.6
[M+K]+ 448.07056 199.5
[M+H-H2O]+ 392.10466 184.0
[M+HCOO]- 454.10560 211.2
[M+CH3COO]- 468.12125 229.2
[M+Na-2H]- 430.08207 194.0
[M]+ 409.10685 198.1
[M]- 409.10795 198.1
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

patents stripe