CID 2769436

Tert-butyl 2-isocyano-3-phenylpropionate

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC(C)(C)OC(=O)C(CC1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)12(15-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-3H3
InChIKey
ZAWPEVUURWHHNZ-UHFFFAOYSA-N
Compound name
tert-butyl 2-isocyano-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

231.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.133206 163.4
[M+Na]+ 254.115148 170.8
[M-H]- 230.118654 165.0
[M+NH4]+ 249.159753 178.6
[M+K]+ 270.089088 163.1
[M+H-H2O]+ 214.123190 155.6
[M+HCOO]- 276.124131 179.3
[M+CH3COO]- 290.139781 193.6
[M+Na-2H]- 252.100596 167.4
[M]+ 231.12538142 156.6
[M]- 231.12647858 156.6
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