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]+ 176.070596 142.9
[M+Na]+ 198.052538 152.5
[M-H]- 174.056044 145.1
[M+NH4]+ 193.097143 160.3
[M+K]+ 214.026478 144.9
[M+H-H2O]+ 158.060580 135.4
[M+HCOO]- 220.061521 162.3
[M+CH3COO]- 234.077171 183.5
[M+Na-2H]- 196.037986 148.7
[M]+ 175.06277142 136.3
[M]- 175.06386858 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