CID 3003293

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

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CCCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C21H21N3O4S/c1-2-3-4-11-28-20(27)17-10-9-16(12-18(17)25)23-21(29)24-19(26)15-7-5-14(13-22)6-8-15/h5-10,12,25H,2-4,11H2,1H3,(H2,23,24,26,29)
InChIKey
GFEDPDGCIMFKCG-UHFFFAOYSA-N
Compound name
pentyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.12527 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13255 207.8
[M+Na]+ 434.11449 213.6
[M-H]- 410.11799 211.5
[M+NH4]+ 429.15909 216.0
[M+K]+ 450.08843 208.3
[M+H-H2O]+ 394.12253 192.7
[M+HCOO]- 456.12347 219.7
[M+CH3COO]- 470.13912 232.7
[M+Na-2H]- 432.09994 204.4
[M]+ 411.12472 204.8
[M]- 411.12582 204.8
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.