CID 12121165

317842-48-1

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C#C
InChI
InChI=1S/C13H15NO2/c1-5-10-6-8-11(9-7-10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKey
ZGJXAIOPBAMFSE-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-ethynylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

217.11028 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 154.8
[M+Na]+ 240.09950 163.8
[M-H]- 216.10300 157.0
[M+NH4]+ 235.14410 171.2
[M+K]+ 256.07344 160.5
[M+H-H2O]+ 200.10754 143.0
[M+HCOO]- 262.10848 171.4
[M+CH3COO]- 276.12413 197.2
[M+Na-2H]- 238.08495 158.4
[M]+ 217.10973 150.2
[M]- 217.11083 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe