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 160.9
[M+Na]+ 300.07616 170.0
[M-H]- 276.07966 165.6
[M+NH4]+ 295.12076 179.3
[M+K]+ 316.05010 164.7
[M+H-H2O]+ 260.08420 155.5
[M+HCOO]- 322.08514 178.2
[M+CH3COO]- 336.10079 203.8
[M+Na-2H]- 298.06161 164.1
[M]+ 277.08639 164.2
[M]- 277.08749 164.2
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.