CID 3003309

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

Structural Information

Molecular Formula
C18H19N3O7S
SMILES
CCCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)[N+](=O)[O-])O
InChI
InChI=1S/C18H19N3O7S/c1-2-3-4-9-27-17(24)12-6-5-11(10-13(12)22)19-18(29)20-16(23)14-7-8-15(28-14)21(25)26/h5-8,10,22H,2-4,9H2,1H3,(H2,19,20,23,29)
InChIKey
ZSYFCWFRNALMOH-UHFFFAOYSA-N
Compound name
pentyl 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.09436 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10164 197.8
[M+Na]+ 444.08358 199.6
[M-H]- 420.08708 203.4
[M+NH4]+ 439.12818 205.8
[M+K]+ 460.05752 193.2
[M+H-H2O]+ 404.09162 193.7
[M+HCOO]- 466.09256 215.1
[M+CH3COO]- 480.10821 217.6
[M+Na-2H]- 442.06903 198.2
[M]+ 421.09381 200.0
[M]- 421.09491 200.0
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.