CID 75590

2478-67-3

Structural Information

Molecular Formula
C14H8ClNO3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)Cl)N
InChI
InChI=1S/C14H8ClNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2
InChIKey
MFAVJLWGAQYYNX-UHFFFAOYSA-N
Compound name
1-amino-2-chloro-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

189
Patents

273.01926 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.026536 155.2
[M+Na]+ 296.008478 167.6
[M-H]- 272.011984 160.1
[M+NH4]+ 291.053083 174.2
[M+K]+ 311.982418 161.3
[M+H-H2O]+ 256.016520 150.3
[M+HCOO]- 318.017461 171.5
[M+CH3COO]- 332.033111 168.2
[M+Na-2H]- 293.993926 160.5
[M]+ 273.01871142 157.2
[M]- 273.01980858 157.2
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

patents stripe