CID 109808

68227-27-0

Structural Information

Molecular Formula
C15H14N4O2
SMILES
CNC1=C2C(=C(C=C1)N)C(=O)C3=C(C=CC(=C3C2=O)N)N
InChI
InChI=1S/C15H14N4O2/c1-19-9-5-4-8(18)12-13(9)15(21)11-7(17)3-2-6(16)10(11)14(12)20/h2-5,19H,16-18H2,1H3
InChIKey
RUAYBNOWTIGMLH-UHFFFAOYSA-N
Compound name
1,4,5-triamino-8-(methylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.11166 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11894 161.9
[M+Na]+ 305.10088 171.9
[M-H]- 281.10438 167.2
[M+NH4]+ 300.14548 178.9
[M+K]+ 321.07482 167.1
[M+H-H2O]+ 265.10892 154.9
[M+HCOO]- 327.10986 185.2
[M+CH3COO]- 341.12551 215.6
[M+Na-2H]- 303.08633 166.1
[M]+ 282.11111 158.8
[M]- 282.11221 158.8
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