CID 55528

86627-80-7

Structural Information

Molecular Formula
C23H29NO4S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOCC3=CC=C(C=C3)C(C)(C)C)C
InChI
InChI=1S/C23H29NO4S/c1-22(2,3)18-11-9-16(10-12-18)14-26-29-15-24-21(25)27-19-8-6-7-17-13-23(4,5)28-20(17)19/h6-12H,13-15H2,1-5H3,(H,24,25)
InChIKey
GBZMRZGZUBIORL-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-tert-butylphenyl)methoxysulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

415.18173 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18901 201.8
[M+Na]+ 438.17095 207.8
[M-H]- 414.17445 209.6
[M+NH4]+ 433.21555 216.3
[M+K]+ 454.14489 205.3
[M+H-H2O]+ 398.17899 195.2
[M+HCOO]- 460.17993 215.9
[M+CH3COO]- 474.19558 225.0
[M+Na-2H]- 436.15640 203.6
[M]+ 415.18118 209.7
[M]- 415.18228 209.7
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

patents stripe