CID 106054

Einecs 264-699-6

Structural Information

Molecular Formula
C22H19N3O5S
SMILES
CNCC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H19N3O5S/c1-24-11-12-6-8-13(9-7-12)25-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24-25H,11,23H2,1H3,(H,28,29,30)
InChIKey
YCUWKANYCKONNX-UHFFFAOYSA-N
Compound name
1-amino-4-[4-(methylaminomethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.10455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11183 197.5
[M+Na]+ 460.09377 205.1
[M-H]- 436.09727 204.0
[M+NH4]+ 455.13837 207.4
[M+K]+ 476.06771 199.3
[M+H-H2O]+ 420.10181 189.0
[M+HCOO]- 482.10275 212.4
[M+CH3COO]- 496.11840 235.9
[M+Na-2H]- 458.07922 202.8
[M]+ 437.10400 199.6
[M]- 437.10510 199.6
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

No patent data available for this compound.