CID 25065981

1226895-20-0

Structural Information

Molecular Formula

C₂₁H₁₉NO₃S

SMILES

CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N

InChI

InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)

InChIKey

YCNMAPLPQYQJFC-UHFFFAOYSA-N

Compound name

(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 29
References: 380
Patents: 365.10855 Da
Monoisotopic Mass: 4.2
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]+	366.115826	185.8
[M+Na]+	388.097768	191.7
[M-H]-	364.101274	192.4
[M+NH4]+	383.142373	198.7
[M+K]+	404.071708	186.9
[M+H-H2O]+	348.105810	177.4
[M+HCOO]-	410.106751	200.6
[M+CH3COO]-	424.122401	218.6
[M+Na-2H]-	386.083216	185.3
[M]+	365.10800142	188.7
[M]-	365.10909858	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe