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

116
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 138.7
[M+Na]+ 184.03690 148.7
[M-H]- 160.04040 141.0
[M+NH4]+ 179.08150 156.6
[M+K]+ 200.01084 141.3
[M+H-H2O]+ 144.04494 131.4
[M+HCOO]- 206.04588 158.4
[M+CH3COO]- 220.06153 180.8
[M+Na-2H]- 182.02235 145.0
[M]+ 161.04713 131.8
[M]- 161.04823 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