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]+ 370.085616 197.0
[M+Na]+ 392.067558 204.0
[M-H]- 368.071064 201.2
[M+NH4]+ 387.112163 206.7
[M+K]+ 408.041498 199.2
[M+H-H2O]+ 352.075600 182.3
[M+HCOO]- 414.076541 209.8
[M+CH3COO]- 428.092191 224.8
[M+Na-2H]- 390.053006 194.7
[M]+ 369.07779142 193.0
[M]- 369.07888858 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.