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

31
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 148.6
[M+Na]+ 212.06820 156.7
[M-H]- 188.07170 150.2
[M+NH4]+ 207.11280 165.1
[M+K]+ 228.04214 149.2
[M+H-H2O]+ 172.07624 140.7
[M+HCOO]- 234.07718 166.7
[M+CH3COO]- 248.09283 185.9
[M+Na-2H]- 210.05365 153.2
[M]+ 189.07843 141.4
[M]- 189.07953 141.4
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

No patent data available for this compound.