CID 3003292

Sec-butyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxy-benzoate

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
CCC(C)OC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O
InChI
InChI=1S/C20H19N3O4S/c1-3-12(2)27-19(26)16-9-8-15(10-17(16)24)22-20(28)23-18(25)14-6-4-13(11-21)5-7-14/h4-10,12,24H,3H2,1-2H3,(H2,22,23,25,28)
InChIKey
ZBTNTSHSYRZBJU-UHFFFAOYSA-N
Compound name
butan-2-yl 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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 205.3
[M+Na]+ 420.09884 211.2
[M-H]- 396.10234 209.2
[M+NH4]+ 415.14344 213.9
[M+K]+ 436.07278 206.7
[M+H-H2O]+ 380.10688 190.5
[M+HCOO]- 442.10782 216.6
[M+CH3COO]- 456.12347 230.9
[M+Na-2H]- 418.08429 201.2
[M]+ 397.10907 201.5
[M]- 397.11017 201.5
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.