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

34
Patents

231.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.133206 158.8
[M+Na]+ 254.115148 167.4
[M-H]- 230.118654 160.8
[M+NH4]+ 249.159753 174.7
[M+K]+ 270.089088 163.9
[M+H-H2O]+ 214.123190 146.8
[M+HCOO]- 276.124131 175.2
[M+CH3COO]- 290.139781 199.9
[M+Na-2H]- 252.100596 162.0
[M]+ 231.12538142 154.6
[M]- 231.12647858 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