CID 621565

2-chloro-3-pyrrolidino-1,4-naphthoquinone

Structural Information

Molecular Formula
C14H12ClNO2
SMILES
C1CCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C14H12ClNO2/c15-11-12(16-7-3-4-8-16)14(18)10-6-2-1-5-9(10)13(11)17/h1-2,5-6H,3-4,7-8H2
InChIKey
QWKZKEUBFVSTDB-UHFFFAOYSA-N
Compound name
2-chloro-3-pyrrolidin-1-ylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

261.05566 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06294 157.2
[M+Na]+ 284.04488 167.0
[M-H]- 260.04838 163.5
[M+NH4]+ 279.08948 176.5
[M+K]+ 300.01882 161.2
[M+H-H2O]+ 244.05292 150.5
[M+HCOO]- 306.05386 172.6
[M+CH3COO]- 320.06951 169.7
[M+Na-2H]- 282.03033 159.1
[M]+ 261.05511 157.1
[M]- 261.05621 157.1
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