CID 39693

Carbamic acid, ((2,4-dimethylphenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C20H23NO3S
SMILES
CC1=CC(=C(C=C1)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C)C
InChI
InChI=1S/C20H23NO3S/c1-13-8-9-17(14(2)10-13)25-12-21-19(22)23-16-7-5-6-15-11-20(3,4)24-18(15)16/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKey
LAXDTMJGIUNKFN-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,4-dimethylphenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.13986 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14714 184.4
[M+Na]+ 380.12908 192.7
[M-H]- 356.13258 193.1
[M+NH4]+ 375.17368 201.7
[M+K]+ 396.10302 189.5
[M+H-H2O]+ 340.13712 178.2
[M+HCOO]- 402.13806 200.9
[M+CH3COO]- 416.15371 215.5
[M+Na-2H]- 378.11453 185.6
[M]+ 357.13931 191.0
[M]- 357.14041 191.0
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.