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]+ 190.086256 148.6
[M+Na]+ 212.068198 156.7
[M-H]- 188.071704 150.2
[M+NH4]+ 207.112803 165.1
[M+K]+ 228.042138 149.2
[M+H-H2O]+ 172.076240 140.7
[M+HCOO]- 234.077181 166.7
[M+CH3COO]- 248.092831 185.9
[M+Na-2H]- 210.053646 153.2
[M]+ 189.07843142 141.4
[M]- 189.07952858 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

literature stripe

Patent stripe

patents stripe