CID 3085651

71876-31-8

Structural Information

Molecular Formula
C17H16N2O4
SMILES
CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)N(C)C
InChI
InChI=1S/C17H16N2O4/c1-18-8-4-6-10(20)14-12(8)16(22)15-11(21)7-5-9(19(2)3)13(15)17(14)23/h4-7,18,20-21H,1-3H3
InChIKey
SSJVPACUWUOUBB-UHFFFAOYSA-N
Compound name
1-(dimethylamino)-4,8-dihydroxy-5-(methylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.111 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11828 168.3
[M+Na]+ 335.10022 177.8
[M-H]- 311.10372 173.5
[M+NH4]+ 330.14482 184.5
[M+K]+ 351.07416 174.4
[M+H-H2O]+ 295.10826 161.5
[M+HCOO]- 357.10920 188.6
[M+CH3COO]- 371.12485 215.5
[M+Na-2H]- 333.08567 172.3
[M]+ 312.11045 170.4
[M]- 312.11155 170.4
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

No patent data available for this compound.