CID 3000477

Uc-38

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₃S

SMILES

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

InChI

InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

InChIKey

AXTNFJKQZPETJA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 38
Patents: 315.06958 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]+	316.07686	171.5
[M+Na]+	338.05880	181.3
[M+NH4]+	333.10340	178.1
[M+K]+	354.03274	174.7
[M-H]-	314.06230	172.3
[M+Na-2H]-	336.04425	174.7
[M]+	315.06903	173.6
[M]-	315.07013	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe