CID 3003291

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

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
CCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C20H19N3O4S/c1-2-3-10-27-19(26)16-9-8-15(11-17(16)24)22-20(28)23-18(25)14-6-4-13(12-21)5-7-14/h4-9,11,24H,2-3,10H2,1H3,(H2,22,23,25,28)
InChIKey
JFSAKDHVKMVLHE-UHFFFAOYSA-N
Compound name
butyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.10962 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 204.2
[M+Na]+ 420.09884 210.4
[M-H]- 396.10234 208.0
[M+NH4]+ 415.14344 212.9
[M+K]+ 436.07278 205.3
[M+H-H2O]+ 380.10688 189.2
[M+HCOO]- 442.10782 216.4
[M+CH3COO]- 456.12347 230.1
[M+Na-2H]- 418.08429 201.2
[M]+ 397.10907 200.9
[M]- 397.11017 200.9
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.