CID 948592

2-chloro-3-(cyclohexylamino)naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H16ClNO2
SMILES
C1CCC(CC1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C16H16ClNO2/c17-13-14(18-10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h4-5,8-10,18H,1-3,6-7H2
InChIKey
AVJLACWTIMBBBX-UHFFFAOYSA-N
Compound name
2-chloro-3-(cyclohexylamino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

289.08694 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09422 163.2
[M+Na]+ 312.07616 177.3
[M+NH4]+ 307.12076 172.7
[M+K]+ 328.05010 168.5
[M-H]- 288.07966 168.7
[M+Na-2H]- 310.06161 170.2
[M]+ 289.08639 167.0
[M]- 289.08749 167.0
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

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