CID 15955830

Chembl372376

Structural Information

Molecular Formula
C16H17NO4S
SMILES
COC(=O)C(CCSC)NC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C16H17NO4S/c1-21-16(20)12(7-8-22-2)17-13-9-14(18)10-5-3-4-6-11(10)15(13)19/h3-6,9,12,17H,7-8H2,1-2H3
InChIKey
OUALQDZBMQZGIG-UHFFFAOYSA-N
Compound name
methyl 2-[(1,4-dioxonaphthalen-2-yl)amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.08783 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 170.8
[M+Na]+ 342.07705 177.0
[M-H]- 318.08055 174.8
[M+NH4]+ 337.12165 186.3
[M+K]+ 358.05099 173.6
[M+H-H2O]+ 302.08509 163.8
[M+HCOO]- 364.08603 186.4
[M+CH3COO]- 378.10168 209.2
[M+Na-2H]- 340.06250 171.6
[M]+ 319.08728 175.6
[M]- 319.08838 175.6
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.