CID 54685607

C.i. direct brown 60

Structural Information

Molecular Formula
C17H16ClNO3
SMILES
CC1(CC2=C(C(=O)C1)C(=CC(=O)N2C3=CC(=CC=C3)Cl)O)C
InChI
InChI=1S/C17H16ClNO3/c1-17(2)8-12-16(14(21)9-17)13(20)7-15(22)19(12)11-5-3-4-10(18)6-11/h3-7,20H,8-9H2,1-2H3
InChIKey
VEKYARKTHZYQAW-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-4-hydroxy-7,7-dimethyl-6,8-dihydroquinoline-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.08188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.089156 168.9
[M+Na]+ 340.071098 180.7
[M-H]- 316.074604 174.8
[M+NH4]+ 335.115703 186.0
[M+K]+ 356.045038 174.4
[M+H-H2O]+ 300.079140 162.0
[M+HCOO]- 362.080081 182.7
[M+CH3COO]- 376.095731 204.7
[M+Na-2H]- 338.056546 172.6
[M]+ 317.08133142 171.4
[M]- 317.08242858 171.4
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

patents stripe