CID 2824412

Mls001182124

Structural Information

Molecular Formula
C18H16N2O4
SMILES
COC1=CC=CC(=C1)NC2=C(C(=O)C2=O)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C18H16N2O4/c1-23-13-7-3-5-11(9-13)19-15-16(18(22)17(15)21)20-12-6-4-8-14(10-12)24-2/h3-10,19-20H,1-2H3
InChIKey
VQTMXGBNBYBMOF-UHFFFAOYSA-N
Compound name
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

324.111 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 172.5
[M+Na]+ 347.100218 179.8
[M-H]- 323.103724 182.8
[M+NH4]+ 342.144823 179.5
[M+K]+ 363.074158 179.8
[M+H-H2O]+ 307.108260 157.0
[M+HCOO]- 369.109201 198.9
[M+CH3COO]- 383.124851 216.9
[M+Na-2H]- 345.085666 176.6
[M]+ 324.11045142 185.7
[M]- 324.11154858 185.7
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.