CID 59899

104867-27-8

Structural Information

Molecular Formula
C21H24ClN3O3S
SMILES
CC1=C(C=CC(=C1)Cl)N=CN(C)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C21H24ClN3O3S/c1-14-10-16(22)8-9-17(14)23-12-25(4)29-13-24-20(26)27-18-7-5-6-15-11-21(2,3)28-19(15)18/h5-10,12H,11,13H2,1-4H3,(H,24,26)
InChIKey
OIMJYRCMMNLSSG-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(4-chloro-2-methylphenyl)iminomethyl-methylamino]sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12268 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12996 203.9
[M+Na]+ 456.11190 211.2
[M-H]- 432.11540 214.7
[M+NH4]+ 451.15650 219.3
[M+K]+ 472.08584 207.9
[M+H-H2O]+ 416.11994 197.1
[M+HCOO]- 478.12088 219.4
[M+CH3COO]- 492.13653 236.3
[M+Na-2H]- 454.09735 205.2
[M]+ 433.12213 213.7
[M]- 433.12323 213.7
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.