CID 108643

Einecs 259-402-1

Structural Information

Molecular Formula
C21H16N2O6S
SMILES
COC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChIKey
MURCBJRRFKMCAT-UHFFFAOYSA-N
Compound name
1-amino-4-(4-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

5
Patents

424.0729 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08018 194.0
[M+Na]+ 447.06212 202.7
[M-H]- 423.06562 200.9
[M+NH4]+ 442.10672 204.7
[M+K]+ 463.03606 197.7
[M+H-H2O]+ 407.07016 185.7
[M+HCOO]- 469.07110 208.5
[M+CH3COO]- 483.08675 229.8
[M+Na-2H]- 445.04757 199.2
[M]+ 424.07235 197.8
[M]- 424.07345 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe