CID 3033009

N-((4-tert-butylphenyl)thio)propoxur

Structural Information

Molecular Formula

C₂₁H₂₇NO₃S

SMILES

CC(C)OC1=CC=CC=C1OC(=O)N(C)SC2=CC=C(C=C2)C(C)(C)C

InChI

InChI=1S/C21H27NO3S/c1-15(2)24-18-9-7-8-10-19(18)25-20(23)22(6)26-17-13-11-16(12-14-17)21(3,4)5/h7-15H,1-6H3

InChIKey

BXFRCWBNHXCXBR-UHFFFAOYSA-N

Compound name

(2-propan-2-yloxyphenyl) N-(4-tert-butylphenyl)sulfanyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.17117 Da
Monoisotopic Mass: 5.7
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]+	374.178446	191.1
[M+Na]+	396.160388	195.7
[M-H]-	372.163894	198.7
[M+NH4]+	391.204993	204.1
[M+K]+	412.134328	193.4
[M+H-H2O]+	356.168430	182.6
[M+HCOO]-	418.169371	206.6
[M+CH3COO]-	432.185021	222.4
[M+Na-2H]-	394.145836	190.1
[M]+	373.17062142	197.8
[M]-	373.17171858	197.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.