CID 459274

1-bromo-4-isopropylaminoanthraquinone

Structural Information

Molecular Formula
C17H14BrNO2
SMILES
CC(C)NC1=C2C(=C(C=C1)Br)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14BrNO2/c1-9(2)19-13-8-7-12(18)14-15(13)17(21)11-6-4-3-5-10(11)16(14)20/h3-9,19H,1-2H3
InChIKey
CFOFDTGGGLESBH-UHFFFAOYSA-N
Compound name
1-bromo-4-(propan-2-ylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

343.02078 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.02806 170.6
[M+Na]+ 366.01000 182.1
[M-H]- 342.01350 178.5
[M+NH4]+ 361.05460 189.7
[M+K]+ 381.98394 169.8
[M+H-H2O]+ 326.01804 169.4
[M+HCOO]- 388.01898 188.6
[M+CH3COO]- 402.03463 213.4
[M+Na-2H]- 363.99545 176.0
[M]+ 343.02023 189.6
[M]- 343.02133 189.6
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