CID 135509075

2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1(2h)-naphthalenone

Structural Information

Molecular Formula
C22H19ClO3
SMILES
C1CC(=C2C(=C(C3=CC=CC=C3C2=O)O)O)CCC1C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2
InChIKey
HKIDMHSZRQSXJE-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

366.10226 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10954 185.7
[M+Na]+ 389.09148 193.2
[M-H]- 365.09498 193.2
[M+NH4]+ 384.13608 198.5
[M+K]+ 405.06542 185.0
[M+H-H2O]+ 349.09952 177.8
[M+HCOO]- 411.10046 195.9
[M+CH3COO]- 425.11611 194.8
[M+Na-2H]- 387.07693 185.4
[M]+ 366.10171 181.9
[M]- 366.10281 181.9
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

patents stripe