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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17845 190.3
[M+Na]+ 396.16039 201.4
[M+NH4]+ 391.20499 197.3
[M+K]+ 412.13433 193.8
[M-H]- 372.16389 194.1
[M+Na-2H]- 394.14584 197.1
[M]+ 373.17062 193.5
[M]- 373.17172 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.