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

5
Patents

324.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11828 173.1
[M+Na]+ 347.10022 181.8
[M-H]- 323.10372 178.2
[M+NH4]+ 342.14482 188.7
[M+K]+ 363.07416 178.3
[M+H-H2O]+ 307.10826 166.0
[M+HCOO]- 369.10920 192.6
[M+CH3COO]- 383.12485 217.9
[M+Na-2H]- 345.08567 174.4
[M]+ 324.11045 173.6
[M]- 324.11155 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