CID 52592

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

Structural Information

Molecular Formula
C15H16ClNO2
SMILES
CC(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C15H16ClNO2/c1-9(2)7-8-17-13-12(16)14(18)10-5-3-4-6-11(10)15(13)19/h3-6,9,17H,7-8H2,1-2H3
InChIKey
MSFVNXVDTMJAMH-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-methylbutylamino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.08694 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09422 160.5
[M+Na]+ 300.07616 174.2
[M+NH4]+ 295.12076 169.0
[M+K]+ 316.05010 166.4
[M-H]- 276.07966 163.5
[M+Na-2H]- 298.06161 165.9
[M]+ 277.08639 163.6
[M]- 277.08749 163.6
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.