CID 3001555

165550-01-6

Structural Information

Molecular Formula

C₁₆H₂₃NO₄S

SMILES

CC(C)OC(=O)CC1=C(C=CC(=C1)NC(=S)OC(C)C)OC

InChI

InChI=1S/C16H23NO4S/c1-10(2)20-15(18)9-12-8-13(6-7-14(12)19-5)17-16(22)21-11(3)4/h6-8,10-11H,9H2,1-5H3,(H,17,22)

InChIKey

ZQLTYJYPXQPXSQ-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[2-methoxy-5-(propan-2-yloxycarbothioylamino)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 325.13477 Da
Monoisotopic Mass: 3.5
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]+	326.142046	177.2
[M+Na]+	348.123988	181.5
[M-H]-	324.127494	180.3
[M+NH4]+	343.168593	191.5
[M+K]+	364.097928	179.9
[M+H-H2O]+	308.132030	169.9
[M+HCOO]-	370.132971	192.1
[M+CH3COO]-	384.148621	211.2
[M+Na-2H]-	346.109436	173.5
[M]+	325.13422142	183.3
[M]-	325.13531858	183.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.