CID 11275982

185619-66-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

217.11028 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 154.8
[M+Na]+ 240.099498 163.8
[M-H]- 216.103004 157.0
[M+NH4]+ 235.144103 171.2
[M+K]+ 256.073438 160.5
[M+H-H2O]+ 200.107540 143.0
[M+HCOO]- 262.108481 171.4
[M+CH3COO]- 276.124131 197.2
[M+Na-2H]- 238.084946 158.4
[M]+ 217.10973142 150.2
[M]- 217.11082858 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