CID 80359

2-anthracenesulfonic acid, 1-amino-4-[(4-aminophenyl)amino]-9,10-dihydro-9,10-dioxo-

Structural Information

Molecular Formula
C20H15N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N)S(=O)(=O)O)N
InChI
InChI=1S/C20H15N3O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28)
InChIKey
ZCQMYMXRGJWSHH-UHFFFAOYSA-N
Compound name
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

409.07324 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.08052 189.7
[M+Na]+ 432.06246 198.4
[M-H]- 408.06596 196.2
[M+NH4]+ 427.10706 200.6
[M+K]+ 448.03640 192.6
[M+H-H2O]+ 392.07050 181.8
[M+HCOO]- 454.07144 204.7
[M+CH3COO]- 468.08709 229.7
[M+Na-2H]- 430.04791 195.0
[M]+ 409.07269 190.4
[M]- 409.07379 190.4
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