CID 50742303

Tert-butyl 4-ethynylbenzylcarbamate

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C#C
InChI
InChI=1S/C14H17NO2/c1-5-11-6-8-12(9-7-11)10-15-13(16)17-14(2,3)4/h1,6-9H,10H2,2-4H3,(H,15,16)
InChIKey
ZUTWALFGFAKUHZ-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-ethynylphenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

231.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 154.6
[M+Na]+ 254.11515 165.1
[M+NH4]+ 249.15975 158.2
[M+K]+ 270.08909 156.6
[M-H]- 230.11865 147.9
[M+Na-2H]- 252.10060 157.1
[M]+ 231.12538 153.3
[M]- 231.12648 153.3
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