CID 3000937

178870-15-0

Structural Information

Molecular Formula
C16H17NO3S
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=S)C2=C(OC=C2)C)C
InChI
InChI=1S/C16H17NO3S/c1-4-19-16(18)14-9-12(6-5-10(14)2)17-15(21)13-7-8-20-11(13)3/h5-9H,4H2,1-3H3,(H,17,21)
InChIKey
IDTBQNQHPRHHRM-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.09293 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 171.8
[M+Na]+ 326.08215 179.6
[M-H]- 302.08565 180.0
[M+NH4]+ 321.12675 187.9
[M+K]+ 342.05609 176.9
[M+H-H2O]+ 286.09019 165.1
[M+HCOO]- 348.09113 190.3
[M+CH3COO]- 362.10678 204.9
[M+Na-2H]- 324.06760 170.5
[M]+ 303.09238 177.2
[M]- 303.09348 177.2
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.