CID 106061

67905-60-6

Structural Information

Molecular Formula
C23H21N3O5S
SMILES
CN(C)CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C23H21N3O5S/c1-26(2)12-13-7-9-14(10-8-13)25-17-11-18(32(29,30)31)21(24)20-19(17)22(27)15-5-3-4-6-16(15)23(20)28/h3-11,25H,12,24H2,1-2H3,(H,29,30,31)
InChIKey
UKRQXIKAHGYULJ-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[(dimethylamino)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.12018 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12746 202.4
[M+Na]+ 474.10940 209.5
[M-H]- 450.11290 210.0
[M+NH4]+ 469.15400 212.2
[M+K]+ 490.08334 205.0
[M+H-H2O]+ 434.11744 193.5
[M+HCOO]- 496.11838 217.3
[M+CH3COO]- 510.13403 241.6
[M+Na-2H]- 472.09485 206.5
[M]+ 451.11963 205.9
[M]- 451.12073 205.9
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.