CID 59900

104946-77-2

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
CC1=CC(=C(C=C1)N=CN(C)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C)C
InChI
InChI=1S/C22H27N3O3S/c1-15-9-10-18(16(2)11-15)23-13-25(5)29-14-24-21(26)27-19-8-6-7-17-12-22(3,4)28-20(17)19/h6-11,13H,12,14H2,1-5H3,(H,24,26)
InChIKey
AOXIJYIQHNKSQM-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(2,4-dimethylphenyl)iminomethyl-methylamino]sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1773 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 199.9
[M+Na]+ 436.16652 209.6
[M+NH4]+ 431.21112 208.2
[M+K]+ 452.14046 201.0
[M-H]- 412.17002 206.5
[M+Na-2H]- 434.15197 206.2
[M]+ 413.17675 203.6
[M]- 413.17785 203.6
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.