CID 135405807

Chembl370020

Structural Information

Molecular Formula
C19H12FNO4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(N(C(=C3C2=O)O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H12FNO4/c20-11-7-5-10(6-8-11)9-21-18(24)14-15(19(21)25)17(23)13-4-2-1-3-12(13)16(14)22/h1-8,24-25H,9H2
InChIKey
XNZRMEVTJFHJGY-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

337.07504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08232 175.5
[M+Na]+ 360.06426 187.0
[M-H]- 336.06776 180.3
[M+NH4]+ 355.10886 190.8
[M+K]+ 376.03820 180.2
[M+H-H2O]+ 320.07230 167.3
[M+HCOO]- 382.07324 192.5
[M+CH3COO]- 396.08889 186.6
[M+Na-2H]- 358.04971 176.9
[M]+ 337.07449 176.2
[M]- 337.07559 176.2
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