CID 736810

64505-74-4

Structural Information

Molecular Formula
C17H12ClNO3
SMILES
COC1=CC=CC=C1NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C17H12ClNO3/c1-22-13-9-5-4-8-12(13)19-15-14(18)16(20)10-6-2-3-7-11(10)17(15)21/h2-9,19H,1H3
InChIKey
PTNMCDAUXNBBDQ-UHFFFAOYSA-N
Compound name
2-chloro-3-(2-methoxyanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

313.05057 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05785 167.9
[M+Na]+ 336.03979 178.5
[M-H]- 312.04329 176.2
[M+NH4]+ 331.08439 184.5
[M+K]+ 352.01373 172.6
[M+H-H2O]+ 296.04783 160.8
[M+HCOO]- 358.04877 187.0
[M+CH3COO]- 372.06442 208.2
[M+Na-2H]- 334.02524 173.0
[M]+ 313.05002 171.9
[M]- 313.05112 171.9
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.