CID 3039470

Carbamic acid, methyl((1,1,2,2-tetrachloroethyl)thio)-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C14H15Cl4NO3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC(C(Cl)Cl)(Cl)Cl)C
InChI
InChI=1S/C14H15Cl4NO3S/c1-13(2)7-8-5-4-6-9(10(8)22-13)21-12(20)19(3)23-14(17,18)11(15)16/h4-6,11H,7H2,1-3H3
InChIKey
FXLLMSIRQZLPOB-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-(1,1,2,2-tetrachloroethylsulfanyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.95267 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.95995 186.2
[M+Na]+ 439.94189 193.7
[M-H]- 415.94539 190.2
[M+NH4]+ 434.98649 202.2
[M+K]+ 455.91583 190.9
[M+H-H2O]+ 399.94993 184.9
[M+HCOO]- 461.95087 181.3
[M+CH3COO]- 475.96652 220.9
[M+Na-2H]- 437.92734 185.6
[M]+ 416.95212 194.2
[M]- 416.95322 194.2
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.