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 191.1
[M+Na]+ 396.16039 195.7
[M-H]- 372.16389 198.7
[M+NH4]+ 391.20499 204.1
[M+K]+ 412.13433 193.4
[M+H-H2O]+ 356.16843 182.6
[M+HCOO]- 418.16937 206.6
[M+CH3COO]- 432.18502 222.4
[M+Na-2H]- 394.14584 190.1
[M]+ 373.17062 197.8
[M]- 373.17172 197.8
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.