CID 2734779

Methyl 2-isocyano-3-phenylpropanoate

Structural Information

Molecular Formula
C11H11NO2
SMILES
COC(=O)C(CC1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C11H11NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,2H3
InChIKey
CEPQFHINGYLWCQ-UHFFFAOYSA-N
Compound name
methyl 2-isocyano-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

189.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 142.2
[M+Na]+ 212.06820 154.8
[M+NH4]+ 207.11280 147.1
[M+K]+ 228.04214 147.4
[M-H]- 188.07170 137.5
[M+Na-2H]- 210.05365 145.8
[M]+ 189.07843 141.8
[M]- 189.07953 141.8
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

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