CID 50742303

Tert-butyl n-[(4-ethynylphenyl)methyl]carbamate

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 158.8
[M+Na]+ 254.11515 167.4
[M-H]- 230.11865 160.8
[M+NH4]+ 249.15975 174.7
[M+K]+ 270.08909 163.9
[M+H-H2O]+ 214.12319 146.8
[M+HCOO]- 276.12413 175.2
[M+CH3COO]- 290.13978 199.9
[M+Na-2H]- 252.10060 162.0
[M]+ 231.12538 154.6
[M]- 231.12648 154.6
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