CID 389270

Nsc685023

Structural Information

Molecular Formula
C18H12FNO3
SMILES
C1=CC=C(C=C1)CNC2=C(C(=O)C2=O)C(=O)C3=CC=CC=C3F
InChI
InChI=1S/C18H12FNO3/c19-13-9-5-4-8-12(13)16(21)14-15(18(23)17(14)22)20-10-11-6-2-1-3-7-11/h1-9,20H,10H2
InChIKey
QTKUBMCOFOTHBO-UHFFFAOYSA-N
Compound name
3-(benzylamino)-4-(2-fluorobenzoyl)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0801 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08738 167.8
[M+Na]+ 332.06932 175.9
[M-H]- 308.07282 176.8
[M+NH4]+ 327.11392 175.6
[M+K]+ 348.04326 174.3
[M+H-H2O]+ 292.07736 152.6
[M+HCOO]- 354.07830 191.5
[M+CH3COO]- 368.09395 211.2
[M+Na-2H]- 330.05477 170.6
[M]+ 309.07955 177.9
[M]- 309.08065 177.9
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.