CID 22456885

52798-36-4

Structural Information

Molecular Formula
C10H9NO3
SMILES
COC(=O)C(C1=CC=C(C=C1)C#N)O
InChI
InChI=1S/C10H9NO3/c1-14-10(13)9(12)8-4-2-7(6-11)3-5-8/h2-5,9,12H,1H3
InChIKey
ZMVCFIDIBISAFX-UHFFFAOYSA-N
Compound name
methyl 2-(4-cyanophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

191.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 142.3
[M+Na]+ 214.04746 151.6
[M-H]- 190.05096 144.5
[M+NH4]+ 209.09206 159.2
[M+K]+ 230.02140 149.4
[M+H-H2O]+ 174.05550 130.2
[M+HCOO]- 236.05644 160.5
[M+CH3COO]- 250.07209 192.7
[M+Na-2H]- 212.03291 145.9
[M]+ 191.05769 138.1
[M]- 191.05879 138.1
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