CID 470956

84348-88-9

Structural Information

Molecular Formula
C16H9ClN2O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H9ClN2O4/c17-13-14(18-9-4-3-5-10(8-9)19(22)23)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,18H
InChIKey
BTTSBROSCNLVBK-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-nitroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.0251 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03238 170.4
[M+Na]+ 351.01432 178.8
[M-H]- 327.01782 178.2
[M+NH4]+ 346.05892 184.9
[M+K]+ 366.98826 169.3
[M+H-H2O]+ 311.02236 167.7
[M+HCOO]- 373.02330 190.3
[M+CH3COO]- 387.03895 204.4
[M+Na-2H]- 348.99977 177.1
[M]+ 328.02455 171.4
[M]- 328.02565 171.4
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

patents stripe