CID 166253

72208-24-3

Structural Information

Molecular Formula
C20H23BrN3O2
SMILES
C[N+](C)(C)CCCNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3C2=O)N)Br
InChI
InChI=1S/C20H22BrN3O2/c1-24(2,3)10-6-9-23-15-11-14(21)18(22)17-16(15)19(25)12-7-4-5-8-13(12)20(17)26/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2-,22,23,25,26)/p+1
InChIKey
BCWCWFXROCIVIO-UHFFFAOYSA-O
Compound name
3-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

416.09735 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10463 192.3
[M+Na]+ 439.08657 201.9
[M-H]- 415.09007 200.5
[M+NH4]+ 434.13117 208.2
[M+K]+ 455.06051 183.8
[M+H-H2O]+ 399.09461 191.8
[M+HCOO]- 461.09555 210.4
[M+CH3COO]- 475.11120 226.9
[M+Na-2H]- 437.07202 199.8
[M]+ 416.09680 210.5
[M]- 416.09790 210.5
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