CID 3000952

6e5j4xnu8y

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)OC)CC(=O)OC(C)C
InChI
InChI=1S/C18H21NO4S/c1-11(2)23-17(20)10-13-9-14(5-6-16(13)21-4)19-18(24)15-7-8-22-12(15)3/h5-9,11H,10H2,1-4H3,(H,19,24)
InChIKey
SGKMPSZPIABAFD-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[2-methoxy-5-[(2-methylfuran-3-carbothioyl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.11914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 184.2
[M+Na]+ 370.10836 190.5
[M-H]- 346.11186 192.0
[M+NH4]+ 365.15296 198.3
[M+K]+ 386.08230 188.6
[M+H-H2O]+ 330.11640 177.1
[M+HCOO]- 392.11734 201.2
[M+CH3COO]- 406.13299 213.9
[M+Na-2H]- 368.09381 181.1
[M]+ 347.11859 191.2
[M]- 347.11969 191.2
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.