CID 39700

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

Structural Information

Molecular Formula
C18H14Cl5NO3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C18H14Cl5NO3S/c1-18(2)7-8-5-4-6-9(15(8)27-18)26-17(25)24(3)28-16-13(22)11(20)10(19)12(21)14(16)23/h4-6H,7H2,1-3H3
InChIKey
IOTVNIPKZLCUNI-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-(2,3,4,5,6-pentachlorophenyl)sulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

498.9137 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.92098 203.0
[M+Na]+ 521.90292 212.7
[M-H]- 497.90642 208.3
[M+NH4]+ 516.94752 215.9
[M+K]+ 537.87686 209.5
[M+H-H2O]+ 481.91096 200.9
[M+HCOO]- 543.91190 195.1
[M+CH3COO]- 557.92755 210.6
[M+Na-2H]- 519.88837 198.1
[M]+ 498.91315 211.2
[M]- 498.91425 211.2
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

patents stripe