CID 39695

50539-71-4

Structural Information

Molecular Formula
C23H29NO3S
SMILES
CC1=C(C=CC(=C1)C(C)(C)C)SCNC(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C23H29NO3S/c1-15-12-17(22(2,3)4)10-11-19(15)28-14-24-21(25)26-18-9-7-8-16-13-23(5,6)27-20(16)18/h7-12H,13-14H2,1-6H3,(H,24,25)
InChIKey
ATLXYWVNKKEMCS-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-tert-butyl-2-methylphenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.18683 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19411 198.1
[M+Na]+ 422.17605 205.3
[M-H]- 398.17955 206.4
[M+NH4]+ 417.22065 213.7
[M+K]+ 438.14999 202.2
[M+H-H2O]+ 382.18409 192.0
[M+HCOO]- 444.18503 212.0
[M+CH3COO]- 458.20068 224.1
[M+Na-2H]- 420.16150 199.0
[M]+ 399.18628 205.1
[M]- 399.18738 205.1
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.