CID 39694

Brn 1401552

Structural Information

Molecular Formula
C22H27NO3S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSC3=CC=C(C=C3)C(C)(C)C)C
InChI
InChI=1S/C22H27NO3S/c1-21(2,3)16-9-11-17(12-10-16)27-14-23-20(24)25-18-8-6-7-15-13-22(4,5)26-19(15)18/h6-12H,13-14H2,1-5H3,(H,23,24)
InChIKey
BPFWPAYVFBBACO-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-tert-butylphenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.17117 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17845 194.2
[M+Na]+ 408.16039 201.0
[M-H]- 384.16389 202.3
[M+NH4]+ 403.20499 210.1
[M+K]+ 424.13433 198.0
[M+H-H2O]+ 368.16843 188.0
[M+HCOO]- 430.16937 208.5
[M+CH3COO]- 444.18502 219.9
[M+Na-2H]- 406.14584 196.1
[M]+ 385.17062 200.4
[M]- 385.17172 200.4
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.