CID 461465

2-chloro-3-(4-hydroxyanilino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)O)Cl
InChI
InChI=1S/C16H12ClNO3/c17-13-14(18-9-5-7-10(19)8-6-9)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,11-12,18-19H
InChIKey
YLOKVEIWTSOURU-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-hydroxyanilino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05785 164.4
[M+Na]+ 324.03979 174.0
[M-H]- 300.04329 171.1
[M+NH4]+ 319.08439 180.8
[M+K]+ 340.01373 167.7
[M+H-H2O]+ 284.04783 158.0
[M+HCOO]- 346.04877 181.0
[M+CH3COO]- 360.06442 203.3
[M+Na-2H]- 322.02524 168.7
[M]+ 301.05002 164.9
[M]- 301.05112 164.9
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.