CID 11079632

Chembl512899

Structural Information

Molecular Formula

C₂₃H₂₀N₂O₂S

SMILES

CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)SCC4=CC=CC=C4

InChI

InChI=1S/C23H20N2O2S/c1-2-16-8-10-18(11-9-16)22-25-20-14-19(12-13-21(20)27-22)24-23(26)28-15-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3,(H,24,26)

InChIKey

VWSUAPNKFQTSPP-UHFFFAOYSA-N

Compound name

S-benzyl N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 388.12454 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	389.131816	193.2
[M+Na]+	411.113758	202.2
[M-H]-	387.117264	203.9
[M+NH4]+	406.158363	205.2
[M+K]+	427.087698	196.4
[M+H-H2O]+	371.121800	184.3
[M+HCOO]-	433.122741	211.6
[M+CH3COO]-	447.138391	203.9
[M+Na-2H]-	409.099206	195.6
[M]+	388.12399142	199.0
[M]-	388.12508858	199.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.