CID 54857284

Methyl 2-chloro-2-(3-cyanophenyl)acetate

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
COC(=O)C(C1=CC=CC(=C1)C#N)Cl
InChI
InChI=1S/C10H8ClNO2/c1-14-10(13)9(11)8-4-2-3-7(5-8)6-12/h2-5,9H,1H3
InChIKey
ANUJRPHRZIUHOG-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-(3-cyanophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

209.02435 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 143.5
[M+Na]+ 232.01357 154.3
[M-H]- 208.01707 147.0
[M+NH4]+ 227.05817 161.4
[M+K]+ 247.98751 150.2
[M+H-H2O]+ 192.02161 132.3
[M+HCOO]- 254.02255 159.0
[M+CH3COO]- 268.03820 196.6
[M+Na-2H]- 229.99902 147.4
[M]+ 209.02380 141.7
[M]- 209.02490 141.7
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