CID 69719059

Schembl6245764

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1=CC(=CC=C1CC(C(=O)O)O)C#N
InChI
InChI=1S/C10H9NO3/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9,12H,5H2,(H,13,14)
InChIKey
ZFCLQIFNIFOPFW-UHFFFAOYSA-N
Compound name
3-(4-cyanophenyl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

191.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 143.6
[M+Na]+ 214.04746 152.4
[M-H]- 190.05096 144.6
[M+NH4]+ 209.09206 159.8
[M+K]+ 230.02140 149.5
[M+H-H2O]+ 174.05550 131.7
[M+HCOO]- 236.05644 160.4
[M+CH3COO]- 250.07209 191.0
[M+Na-2H]- 212.03291 146.6
[M]+ 191.05769 137.7
[M]- 191.05879 137.7
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