CID 3003308

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

Structural Information

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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08602 193.2
[M+Na]+ 430.06796 195.2
[M-H]- 406.07146 199.1
[M+NH4]+ 425.11256 201.7
[M+K]+ 446.04190 189.7
[M+H-H2O]+ 390.07600 189.6
[M+HCOO]- 452.07694 209.8
[M+CH3COO]- 466.09259 215.5
[M+Na-2H]- 428.05341 193.1
[M]+ 407.07819 194.5
[M]- 407.07929 194.5
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.