CID 65197

Acid red 50

Structural Information

Molecular Formula
C25H26N2O7S2
SMILES
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)
InChIKey
ZTFBWHOIQNNLGY-UHFFFAOYSA-N
Compound name
4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2549
Patents

530.11816 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.12544 223.3
[M+Na]+ 553.10738 235.0
[M+NH4]+ 548.15198 227.4
[M+K]+ 569.08132 226.5
[M-H]- 529.11088 227.1
[M+Na-2H]- 551.09283 227.5
[M]+ 530.11761 227.0
[M]- 530.11871 227.0
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