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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.189006	201.8
[M+Na]+	438.170948	207.8
[M-H]-	414.174454	209.6
[M+NH4]+	433.215553	216.3
[M+K]+	454.144888	205.3
[M+H-H2O]+	398.178990	195.2
[M+HCOO]-	460.179931	215.9
[M+CH3COO]-	474.195581	225.0
[M+Na-2H]-	436.156396	203.6
[M]+	415.18118142	209.7
[M]-	415.18227858	209.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe