CID 3003290

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

Structural Information

Molecular Formula
C19H17N3O4S
SMILES
CCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C19H17N3O4S/c1-2-9-26-18(25)15-8-7-14(10-16(15)23)21-19(27)22-17(24)13-5-3-12(11-20)4-6-13/h3-8,10,23H,2,9H2,1H3,(H2,21,22,24,27)
InChIKey
NOURZVPRGXCZQA-UHFFFAOYSA-N
Compound name
propyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.09396 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10124 200.6
[M+Na]+ 406.08318 207.2
[M-H]- 382.08668 204.6
[M+NH4]+ 401.12778 209.8
[M+K]+ 422.05712 202.3
[M+H-H2O]+ 366.09122 185.8
[M+HCOO]- 428.09216 213.1
[M+CH3COO]- 442.10781 227.5
[M+Na-2H]- 404.06863 197.9
[M]+ 383.09341 197.0
[M]- 383.09451 197.0
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.