CID 3003306

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

Structural Information

Molecular Formula
C16H15N3O7S
SMILES
CC(C)OC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)[N+](=O)[O-])O
InChI
InChI=1S/C16H15N3O7S/c1-8(2)25-15(22)10-4-3-9(7-11(10)20)17-16(27)18-14(21)12-5-6-13(26-12)19(23)24/h3-8,20H,1-2H3,(H2,17,18,21,27)
InChIKey
DFSPKDLVCUJFKM-UHFFFAOYSA-N
Compound name
propan-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

393.06308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07036 188.7
[M+Na]+ 416.05230 191.1
[M-H]- 392.05580 194.7
[M+NH4]+ 411.09690 197.7
[M+K]+ 432.02624 185.8
[M+H-H2O]+ 376.06034 185.2
[M+HCOO]- 438.06128 205.6
[M+CH3COO]- 452.07693 212.6
[M+Na-2H]- 414.03775 189.0
[M]+ 393.06253 189.6
[M]- 393.06363 189.6
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.