CID 86657374

1227276-86-9

Structural Information

Molecular Formula

C₁₃H₂₁NO₂S

SMILES

CC(C)(C)C1=CC=C(S1)NC(=O)OC(C)(C)C

InChI

InChI=1S/C13H21NO2S/c1-12(2,3)9-7-8-10(17-9)14-11(15)16-13(4,5)6/h7-8H,1-6H3,(H,14,15)

InChIKey

ZLSJWHYBOQBBTP-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-tert-butylthiophen-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 255.1293 Da
Monoisotopic Mass: 4.2
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]+	256.136576	162.4
[M+Na]+	278.118518	169.1
[M-H]-	254.122024	166.4
[M+NH4]+	273.163123	182.1
[M+K]+	294.092458	167.4
[M+H-H2O]+	238.126560	157.3
[M+HCOO]-	300.127501	178.6
[M+CH3COO]-	314.143151	195.2
[M+Na-2H]-	276.103966	163.6
[M]+	255.12875142	166.5
[M]-	255.12984858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe