CID 3003298

Isopropyl 4-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-benzoate

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC(C)OC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CO2)O
InChI
InChI=1S/C16H16N2O5S/c1-9(2)23-15(21)11-6-5-10(8-12(11)19)17-16(24)18-14(20)13-4-3-7-22-13/h3-9,19H,1-2H3,(H2,17,18,20,24)
InChIKey
NIBUCMAXHSVSBW-UHFFFAOYSA-N
Compound name
propan-2-yl 4-(furan-2-carbonylcarbamothioylamino)-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.078 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08528 182.6
[M+Na]+ 371.06722 187.1
[M-H]- 347.07072 188.9
[M+NH4]+ 366.11182 194.9
[M+K]+ 387.04116 185.5
[M+H-H2O]+ 331.07526 175.2
[M+HCOO]- 393.07620 199.0
[M+CH3COO]- 407.09185 210.9
[M+Na-2H]- 369.05267 180.5
[M]+ 348.07745 185.7
[M]- 348.07855 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.