CID 17190

Disperse blue 1

Structural Information

Molecular Formula
C14H12N4O2
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N
InChI
InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
InChIKey
JSFUMBWFPQSADC-UHFFFAOYSA-N
Compound name
1,4,5,8-tetraaminoanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

19
References

6164
Patents

268.09604 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.103316 158.0
[M+Na]+ 291.085258 168.5
[M-H]- 267.088764 163.0
[M+NH4]+ 286.129863 175.3
[M+K]+ 307.059198 163.6
[M+H-H2O]+ 251.093300 151.4
[M+HCOO]- 313.094241 181.1
[M+CH3COO]- 327.109891 212.2
[M+Na-2H]- 289.070706 161.7
[M]+ 268.09549142 153.7
[M]- 268.09658858 153.7
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