CID 165591329

Methyl 2-(2-chlorophenyl)-2-isocyanoacetate

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
COC(=O)C(C1=CC=CC=C1Cl)[N+]#[C-]
InChI
InChI=1S/C10H8ClNO2/c1-12-9(10(13)14-2)7-5-3-4-6-8(7)11/h3-6,9H,2H3
InChIKey
BFMCKTVRDFTOAU-UHFFFAOYSA-N
Compound name
methyl 2-(2-chlorophenyl)-2-isocyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.02435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 149.6
[M+Na]+ 232.01357 159.5
[M-H]- 208.01707 151.5
[M+NH4]+ 227.05817 166.4
[M+K]+ 247.98751 150.5
[M+H-H2O]+ 192.02161 143.0
[M+HCOO]- 254.02255 164.0
[M+CH3COO]- 268.03820 187.6
[M+Na-2H]- 229.99902 153.7
[M]+ 209.02380 144.2
[M]- 209.02490 144.2
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

No patent data available for this compound.