CID 20846230

Acid blue 182

Structural Information

Molecular Formula
C23H19N3O9S2
SMILES
CC(=O)N(C)C1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H19N3O9S2/c1-11(27)26(2)12-7-8-15(17(9-12)36(30,31)32)25-16-10-18(37(33,34)35)21(24)20-19(16)22(28)13-5-3-4-6-14(13)23(20)29/h3-10,25H,24H2,1-2H3,(H,30,31,32)(H,33,34,35)
InChIKey
WEROIAIOGYQPQN-UHFFFAOYSA-N
Compound name
4-[4-[acetyl(methyl)amino]-2-sulfoanilino]-1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2197
Patents

545.0563 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.06358 215.0
[M+Na]+ 568.04552 222.4
[M+NH4]+ 563.09012 216.9
[M+K]+ 584.01946 218.1
[M-H]- 544.04902 215.6
[M+Na-2H]- 566.03097 218.3
[M]+ 545.05575 216.6
[M]- 545.05685 216.6
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