CID 80897

Acid blue 78

Structural Information

Molecular Formula
C21H15BrN2O5S
SMILES
CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)Br)S(=O)(=O)O
InChI
InChI=1S/C21H15BrN2O5S/c1-10-6-7-14(16(8-10)30(27,28)29)24-15-9-13(22)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-9,24H,23H2,1H3,(H,27,28,29)
InChIKey
GQTWYYLBEROHDB-UHFFFAOYSA-N
Compound name
2-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

881
Patents

485.9885 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.99578 194.3
[M+Na]+ 508.97772 205.6
[M-H]- 484.98122 203.2
[M+NH4]+ 504.02232 206.5
[M+K]+ 524.95166 192.5
[M+H-H2O]+ 468.98576 191.9
[M+HCOO]- 530.98670 206.1
[M+CH3COO]- 545.00235 235.3
[M+Na-2H]- 506.96317 199.4
[M]+ 485.98795 214.8
[M]- 485.98905 214.8
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