CID 39698

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

Structural Information

Molecular Formula
C18H18BrNO3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)Br)C
InChI
InChI=1S/C18H18BrNO3S/c1-18(2)10-12-4-3-5-15(16(12)23-18)22-17(21)20-11-24-14-8-6-13(19)7-9-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKey
FXICJKYHVGBPND-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-bromophenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.01907 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02635 176.9
[M+Na]+ 430.00829 179.4
[M+NH4]+ 425.05289 182.8
[M+K]+ 445.98223 177.3
[M-H]- 406.01179 180.5
[M+Na-2H]- 427.99374 180.8
[M]+ 407.01852 177.7
[M]- 407.01962 177.7
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.