CID 3003300

Pentyl 4-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-benzoate

Structural Information

Molecular Formula
C18H20N2O5S
SMILES
CCCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CO2)O
InChI
InChI=1S/C18H20N2O5S/c1-2-3-4-9-25-17(23)13-8-7-12(11-14(13)21)19-18(26)20-16(22)15-6-5-10-24-15/h5-8,10-11,21H,2-4,9H2,1H3,(H2,19,20,22,26)
InChIKey
HCYUMJKIOVLLFX-UHFFFAOYSA-N
Compound name
pentyl 4-(furan-2-carbonylcarbamothioylamino)-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10928 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11656 190.9
[M+Na]+ 399.09850 194.8
[M-H]- 375.10200 196.7
[M+NH4]+ 394.14310 202.1
[M+K]+ 415.07244 192.1
[M+H-H2O]+ 359.10654 183.0
[M+HCOO]- 421.10748 207.6
[M+CH3COO]- 435.12313 215.8
[M+Na-2H]- 397.08395 188.9
[M]+ 376.10873 195.2
[M]- 376.10983 195.2
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.