CID 3003307

Butyl 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)carbamothioylamino]benzoate

Structural Information

Molecular Formula
C17H17N3O7S
SMILES
CCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)[N+](=O)[O-])O
InChI
InChI=1S/C17H17N3O7S/c1-2-3-8-26-16(23)11-5-4-10(9-12(11)21)18-17(28)19-15(22)13-6-7-14(27-13)20(24)25/h4-7,9,21H,2-3,8H2,1H3,(H2,18,19,22,28)
InChIKey
QUOVBGMBJOFMGB-UHFFFAOYSA-N
Compound name
butyl 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.07874 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08602 193.3
[M+Na]+ 430.06796 195.6
[M-H]- 406.07146 199.0
[M+NH4]+ 425.11256 201.8
[M+K]+ 446.04190 189.4
[M+H-H2O]+ 390.07600 189.4
[M+HCOO]- 452.07694 210.9
[M+CH3COO]- 466.09259 214.7
[M+Na-2H]- 428.05341 194.1
[M]+ 407.07819 195.1
[M]- 407.07929 195.1
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.