CID 2759891

198476-21-0

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

92
Patents

161.04768 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 138.7
[M+Na]+ 184.036898 148.7
[M-H]- 160.040404 141.0
[M+NH4]+ 179.081503 156.6
[M+K]+ 200.010838 141.3
[M+H-H2O]+ 144.044940 131.4
[M+HCOO]- 206.045881 158.4
[M+CH3COO]- 220.061531 180.8
[M+Na-2H]- 182.022346 145.0
[M]+ 161.04713142 131.8
[M]- 161.04822858 131.8
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