CID 3003289

Ethyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxy-benzoate

Structural Information

Molecular Formula
C18H15N3O4S
SMILES
CCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C18H15N3O4S/c1-2-25-17(24)14-8-7-13(9-15(14)22)20-18(26)21-16(23)12-5-3-11(10-19)4-6-12/h3-9,22H,2H2,1H3,(H2,20,21,23,26)
InChIKey
AHLAZQHKOLBWME-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08562 197.0
[M+Na]+ 392.06756 204.0
[M-H]- 368.07106 201.2
[M+NH4]+ 387.11216 206.7
[M+K]+ 408.04150 199.2
[M+H-H2O]+ 352.07560 182.3
[M+HCOO]- 414.07654 209.8
[M+CH3COO]- 428.09219 224.8
[M+Na-2H]- 390.05301 194.7
[M]+ 369.07779 193.0
[M]- 369.07889 193.0
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.