CID 2759891

Methyl 4-isocyanobenzoate

Structural Information

Molecular Formula
C9H7NO2
SMILES
COC(=O)C1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C9H7NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6H,2H3
InChIKey
CFMGUIWIJXYCCS-UHFFFAOYSA-N
Compound name
methyl 4-isocyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

161.04768 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 133.1
[M+Na]+ 184.03690 146.7
[M+NH4]+ 179.08150 138.4
[M+K]+ 200.01084 139.2
[M-H]- 160.04040 128.7
[M+Na-2H]- 182.02235 137.3
[M]+ 161.04713 132.9
[M]- 161.04823 132.9
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

patents stripe