CID 237490

6307-22-8

Structural Information

Molecular Formula
C18H14ClNO2
SMILES
C1=CC=C(C=C1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C18H14ClNO2/c19-15-16(20-11-10-12-6-2-1-3-7-12)18(22)14-9-5-4-8-13(14)17(15)21/h1-9,20H,10-11H2
InChIKey
PNCKVMGGVODNEF-UHFFFAOYSA-N
Compound name
2-chloro-3-(2-phenylethylamino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

311.07132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07860 169.7
[M+Na]+ 334.06054 179.0
[M-H]- 310.06404 177.3
[M+NH4]+ 329.10514 186.1
[M+K]+ 350.03448 172.1
[M+H-H2O]+ 294.06858 162.3
[M+HCOO]- 356.06952 188.2
[M+CH3COO]- 370.08517 207.8
[M+Na-2H]- 332.04599 174.8
[M]+ 311.07077 172.1
[M]- 311.07187 172.1
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