CID 83007

Einecs 261-524-5

Structural Information

Molecular Formula
C24H22N2O5S
SMILES
CCCCC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C24H22N2O5S/c1-2-3-6-14-9-11-15(12-10-14)26-18-13-19(32(29,30)31)22(25)21-20(18)23(27)16-7-4-5-8-17(16)24(21)28/h4-5,7-13,26H,2-3,6,25H2,1H3,(H,29,30,31)
InChIKey
RVKLSGHATZZOCO-UHFFFAOYSA-N
Compound name
1-amino-4-(4-butylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

209
Patents

450.12494 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13222 204.1
[M+Na]+ 473.11416 211.7
[M-H]- 449.11766 210.4
[M+NH4]+ 468.15876 213.9
[M+K]+ 489.08810 205.4
[M+H-H2O]+ 433.12220 195.5
[M+HCOO]- 495.12314 217.4
[M+CH3COO]- 509.13879 236.1
[M+Na-2H]- 471.09961 207.5
[M]+ 450.12439 207.4
[M]- 450.12549 207.4
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