CID 118740

52373-92-9

Structural Information

Molecular Formula
C16H14N2O5S
SMILES
CCNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3C2=O)N)S(=O)(=O)O
InChI
InChI=1S/C16H14N2O5S/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20/h3-7,18H,2,17H2,1H3,(H,21,22,23)
InChIKey
FEDBOBXSLKRGIS-UHFFFAOYSA-N
Compound name
1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

346.06235 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 173.2
[M+Na]+ 369.05157 182.5
[M-H]- 345.05507 177.1
[M+NH4]+ 364.09617 187.7
[M+K]+ 385.02551 177.5
[M+H-H2O]+ 329.05961 166.9
[M+HCOO]- 391.06055 187.9
[M+CH3COO]- 405.07620 214.8
[M+Na-2H]- 367.03702 178.4
[M]+ 346.06180 176.1
[M]- 346.06290 176.1
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