CID 16727934

Chembl387359

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CCOC(=O)CSC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C
InChI
InChI=1S/C17H19NO4S/c1-4-22-13(19)9-23-17-14(18-10(2)3)15(20)11-7-5-6-8-12(11)16(17)21/h5-8,10,18H,4,9H2,1-3H3
InChIKey
NNVZADXNJPLYOE-UHFFFAOYSA-N
Compound name
ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1035 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 174.8
[M+Na]+ 356.09272 181.4
[M-H]- 332.09622 178.9
[M+NH4]+ 351.13732 190.0
[M+K]+ 372.06666 177.8
[M+H-H2O]+ 316.10076 167.9
[M+HCOO]- 378.10170 190.0
[M+CH3COO]- 392.11735 213.5
[M+Na-2H]- 354.07817 174.5
[M]+ 333.10295 180.3
[M]- 333.10405 180.3
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

No patent data available for this compound.