CID 389269

Nsc685022

Structural Information

Molecular Formula
C19H15NO4
SMILES
COC1=CC=CC=C1C(=O)C2=C(C(=O)C2=O)NCC3=CC=CC=C3
InChI
InChI=1S/C19H15NO4/c1-24-14-10-6-5-9-13(14)17(21)15-16(19(23)18(15)22)20-11-12-7-3-2-4-8-12/h2-10,20H,11H2,1H3
InChIKey
INLBMJFEKAXFFB-UHFFFAOYSA-N
Compound name
3-(benzylamino)-4-(2-methoxybenzoyl)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1001 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 171.5
[M+Na]+ 344.08932 178.7
[M-H]- 320.09282 181.6
[M+NH4]+ 339.13392 178.7
[M+K]+ 360.06326 178.2
[M+H-H2O]+ 304.09736 156.7
[M+HCOO]- 366.09830 196.1
[M+CH3COO]- 380.11395 213.6
[M+Na-2H]- 342.07477 174.4
[M]+ 321.09955 184.2
[M]- 321.10065 184.2
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.