CID 3001513

135812-45-2

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OCCOC)Cl

InChI

InChI=1S/C14H18ClNO4S/c1-9(2)20-13(17)11-8-10(4-5-12(11)15)16-14(21)19-7-6-18-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,21)

InChIKey

OMLBBEHUEGGNPL-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-(2-methoxyethoxycarbothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 331.0645 Da
Monoisotopic Mass: 3.2
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]+	332.07178	172.7
[M+Na]+	354.05372	179.0
[M-H]-	330.05722	176.4
[M+NH4]+	349.09832	187.9
[M+K]+	370.02766	175.5
[M+H-H2O]+	314.06176	166.9
[M+HCOO]-	376.06270	185.1
[M+CH3COO]-	390.07835	208.0
[M+Na-2H]-	352.03917	171.0
[M]+	331.06395	180.9
[M]-	331.06505	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe