CID 2769493

Methyl 4-(isocyanomethyl)benzoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C1=CC=C(C=C1)C[N+]#[C-]
InChI
InChI=1S/C10H9NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-6H,7H2,2H3
InChIKey
GCCMQCWPEPEXFB-UHFFFAOYSA-N
Compound name
methyl 4-(isocyanomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

175.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 142.9
[M+Na]+ 198.05254 152.5
[M-H]- 174.05604 145.1
[M+NH4]+ 193.09714 160.3
[M+K]+ 214.02648 144.9
[M+H-H2O]+ 158.06058 135.4
[M+HCOO]- 220.06152 162.3
[M+CH3COO]- 234.07717 183.5
[M+Na-2H]- 196.03799 148.7
[M]+ 175.06277 136.3
[M]- 175.06387 136.3
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