CID 3003305

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

Structural Information

Molecular Formula
C15H13N3O7S
SMILES
CCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)[N+](=O)[O-])O
InChI
InChI=1S/C15H13N3O7S/c1-2-24-14(21)9-4-3-8(7-10(9)19)16-15(26)17-13(20)11-5-6-12(25-11)18(22)23/h3-7,19H,2H2,1H3,(H2,16,17,20,26)
InChIKey
YMGBVJHIJJATQB-UHFFFAOYSA-N
Compound name
ethyl 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.04742 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05470 184.2
[M+Na]+ 402.03664 187.4
[M-H]- 378.04014 190.4
[M+NH4]+ 397.08124 193.9
[M+K]+ 418.01058 181.6
[M+H-H2O]+ 362.04468 180.7
[M+HCOO]- 424.04562 202.5
[M+CH3COO]- 438.06127 208.8
[M+Na-2H]- 400.02209 185.9
[M]+ 379.04687 185.4
[M]- 379.04797 185.4
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.