CID 11537334

Chembl197334

Structural Information

Molecular Formula
C16H17NO5S
SMILES
COC(=O)C(CCSC)NC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C16H17NO5S/c1-22-16(21)11(7-8-23-2)17-12-13(18)9-5-3-4-6-10(9)14(19)15(12)20/h3-6,11,17-18H,7-8H2,1-2H3
InChIKey
GRZOEWKGLHHBOX-UHFFFAOYSA-N
Compound name
methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.08273 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09001 173.3
[M+Na]+ 358.07195 179.6
[M-H]- 334.07545 176.1
[M+NH4]+ 353.11655 187.5
[M+K]+ 374.04589 176.0
[M+H-H2O]+ 318.07999 166.6
[M+HCOO]- 380.08093 187.5
[M+CH3COO]- 394.09658 210.4
[M+Na-2H]- 356.05740 173.3
[M]+ 335.08218 178.0
[M]- 335.08328 178.0
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.