CID 116939

70917-34-9

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC(C)OC(=O)C1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)N
InChI
InChI=1S/C18H16N2O4/c1-8(2)24-18(23)11-7-12(19)13-14(15(11)20)17(22)10-6-4-3-5-9(10)16(13)21/h3-8H,19-20H2,1-2H3
InChIKey
KQBPPKIWYDVYHG-UHFFFAOYSA-N
Compound name
propan-2-yl 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

324.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 173.1
[M+Na]+ 347.100218 181.8
[M-H]- 323.103724 178.2
[M+NH4]+ 342.144823 188.7
[M+K]+ 363.074158 178.3
[M+H-H2O]+ 307.108260 166.0
[M+HCOO]- 369.109201 192.6
[M+CH3COO]- 383.124851 217.9
[M+Na-2H]- 345.085666 174.4
[M]+ 324.11045142 173.6
[M]- 324.11154858 173.6
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