CID 16727937

Chembl221205

Structural Information

Molecular Formula
C19H23NO4S
SMILES
CCOC(=O)C(C)SC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)(C)C
InChI
InChI=1S/C19H23NO4S/c1-6-24-18(23)11(2)25-17-14(20-19(3,4)5)15(21)12-9-7-8-10-13(12)16(17)22/h7-11,20H,6H2,1-5H3
InChIKey
XNGJMVGPDYEXKQ-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(tert-butylamino)-1,4-dioxonaphthalen-2-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.13477 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14205 184.0
[M+Na]+ 384.12399 190.1
[M-H]- 360.12749 188.0
[M+NH4]+ 379.16859 198.2
[M+K]+ 400.09793 186.7
[M+H-H2O]+ 344.13203 177.4
[M+HCOO]- 406.13297 197.0
[M+CH3COO]- 420.14862 219.1
[M+Na-2H]- 382.10944 183.9
[M]+ 361.13422 189.7
[M]- 361.13532 189.7
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.