CID 470953

120983-27-9

Structural Information

Molecular Formula
C14H8ClN3O2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=NC=CC=N3
InChI
InChI=1S/C14H8ClN3O2/c15-10-11(18-14-16-6-3-7-17-14)13(20)9-5-2-1-4-8(9)12(10)19/h1-7H,(H,16,17,18)
InChIKey
XKPPTDGQYVEREB-UHFFFAOYSA-N
Compound name
2-chloro-3-(pyrimidin-2-ylamino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.03052 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.03780 160.7
[M+Na]+ 308.01974 171.7
[M-H]- 284.02324 166.1
[M+NH4]+ 303.06434 175.4
[M+K]+ 323.99368 165.2
[M+H-H2O]+ 268.02778 151.9
[M+HCOO]- 330.02872 177.8
[M+CH3COO]- 344.04437 172.7
[M+Na-2H]- 306.00519 168.1
[M]+ 285.02997 162.6
[M]- 285.03107 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.