CID 175339

Einecs 277-121-2

Structural Information

Molecular Formula
C22H16BrNO5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OCCOC4=CC=CC=C4Br)N
InChI
InChI=1S/C22H16BrNO5/c23-14-7-3-4-8-16(14)28-9-10-29-17-11-15(25)18-19(20(17)24)22(27)13-6-2-1-5-12(13)21(18)26/h1-8,11,25H,9-10,24H2
InChIKey
VEWQTMPECVHJAI-UHFFFAOYSA-N
Compound name
1-amino-2-[2-(2-bromophenoxy)ethoxy]-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.02118 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02846 198.2
[M+Na]+ 476.01040 208.7
[M-H]- 452.01390 207.1
[M+NH4]+ 471.05500 211.4
[M+K]+ 491.98434 196.7
[M+H-H2O]+ 436.01844 194.7
[M+HCOO]- 498.01938 214.6
[M+CH3COO]- 512.03503 229.0
[M+Na-2H]- 473.99585 201.7
[M]+ 453.02063 218.6
[M]- 453.02173 218.6
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.