CID 5052563

64505-78-8

Structural Information

Molecular Formula
C18H14ClNO2
SMILES
CC1=C(C=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C
InChI
InChI=1S/C18H14ClNO2/c1-10-7-8-12(9-11(10)2)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-9,20H,1-2H3
InChIKey
JVEZZWGCCORJLP-UHFFFAOYSA-N
Compound name
2-chloro-3-(3,4-dimethylanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07132 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07860 169.7
[M+Na]+ 334.06054 180.9
[M-H]- 310.06404 178.2
[M+NH4]+ 329.10514 186.8
[M+K]+ 350.03448 174.2
[M+H-H2O]+ 294.06858 162.8
[M+HCOO]- 356.06952 188.3
[M+CH3COO]- 370.08517 210.3
[M+Na-2H]- 332.04599 173.4
[M]+ 311.07077 173.0
[M]- 311.07187 173.0
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.