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 200.4
[M+Na]+ 436.16652 206.5
[M-H]- 412.17002 210.9
[M+NH4]+ 431.21112 215.6
[M+K]+ 452.14046 204.5
[M+H-H2O]+ 396.17456 192.5
[M+HCOO]- 458.17550 220.0
[M+CH3COO]- 472.19115 235.8
[M+Na-2H]- 434.15197 201.7
[M]+ 413.17675 208.2
[M]- 413.17785 208.2
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.