CID 106049

1-methoxy-4-(4-toluidino)anthraquinone

Structural Information

Molecular Formula
C22H17NO3
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)OC)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H17NO3/c1-13-7-9-14(10-8-13)23-17-11-12-18(26-2)20-19(17)21(24)15-5-3-4-6-16(15)22(20)25/h3-12,23H,1-2H3
InChIKey
BWOZYUXKRAILOH-UHFFFAOYSA-N
Compound name
1-methoxy-4-(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

343.12085 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12813 179.8
[M+Na]+ 366.11007 189.1
[M-H]- 342.11357 188.7
[M+NH4]+ 361.15467 194.9
[M+K]+ 382.08401 183.4
[M+H-H2O]+ 326.11811 170.4
[M+HCOO]- 388.11905 201.0
[M+CH3COO]- 402.13470 191.1
[M+Na-2H]- 364.09552 184.8
[M]+ 343.12030 181.8
[M]- 343.12140 181.8
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