CID 1514293

Methyl (s)-2-isocyanato-3-phenylpropionate

Structural Information

Molecular Formula
C11H11NO3
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)N=C=O
InChI
InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKey
JOTMMIYKEOOTNZ-JTQLQIEISA-N
Compound name
methyl (2S)-2-isocyanato-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

205.0739 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 143.4
[M+Na]+ 228.063118 149.9
[M-H]- 204.066624 148.2
[M+NH4]+ 223.107723 162.4
[M+K]+ 244.037058 149.1
[M+H-H2O]+ 188.071160 136.6
[M+HCOO]- 250.072101 169.2
[M+CH3COO]- 264.087751 188.6
[M+Na-2H]- 226.048566 148.9
[M]+ 205.07335142 146.0
[M]- 205.07444858 146.0
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