CID 16727936

Chembl222621

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)N
InChI
InChI=1S/C15H15NO4S/c1-3-20-15(19)8(2)21-14-11(16)12(17)9-6-4-5-7-10(9)13(14)18/h4-8H,3,16H2,1-2H3
InChIKey
YMHKSLOTGLIOAT-UHFFFAOYSA-N
Compound name
ethyl 2-(3-amino-1,4-dioxonaphthalen-2-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.07217 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 166.6
[M+Na]+ 328.06139 174.1
[M-H]- 304.06489 170.6
[M+NH4]+ 323.10599 182.7
[M+K]+ 344.03533 170.6
[M+H-H2O]+ 288.06943 160.1
[M+HCOO]- 350.07037 181.8
[M+CH3COO]- 364.08602 207.0
[M+Na-2H]- 326.04684 166.2
[M]+ 305.07162 170.4
[M]- 305.07272 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.