CID 3039474

Carbamic acid, ((2,5-dichlorophenyl)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C18H17Cl2NO3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=C(C=CC(=C3)Cl)Cl)C
InChI
InChI=1S/C18H17Cl2NO3S/c1-18(2)10-11-5-4-6-14(16(11)24-18)23-17(22)21(3)25-15-9-12(19)7-8-13(15)20/h4-9H,10H2,1-3H3
InChIKey
UYXUEHSTKNPIHZ-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(2,5-dichlorophenyl)sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0306 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.03788 188.4
[M+Na]+ 420.01982 198.5
[M-H]- 396.02332 198.2
[M+NH4]+ 415.06442 205.9
[M+K]+ 435.99376 194.5
[M+H-H2O]+ 380.02786 184.0
[M+HCOO]- 442.02880 196.5
[M+CH3COO]- 456.04445 220.3
[M+Na-2H]- 418.00527 188.7
[M]+ 397.03005 198.8
[M]- 397.03115 198.8
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.