CID 3003294

1-methylbutyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxy-benzoate

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CCCC(C)OC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C21H21N3O4S/c1-3-4-13(2)28-20(27)17-10-9-16(11-18(17)25)23-21(29)24-19(26)15-7-5-14(12-22)6-8-15/h5-11,13,25H,3-4H2,1-2H3,(H2,23,24,26,29)
InChIKey
GJMCFEIDOHJSCQ-UHFFFAOYSA-N
Compound name
pentan-2-yl 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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13255 209.0
[M+Na]+ 434.11449 214.4
[M-H]- 410.11799 212.6
[M+NH4]+ 429.15909 217.0
[M+K]+ 450.08843 209.7
[M+H-H2O]+ 394.12253 194.0
[M+HCOO]- 456.12347 219.9
[M+CH3COO]- 470.13912 233.5
[M+Na-2H]- 432.09994 204.5
[M]+ 411.12472 205.4
[M]- 411.12582 205.4
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.