CID 67741603

(2r)-2-(4-cyanophenyl)-2-hydroxyacetic acid

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC(=CC=C1C#N)[C@H](C(=O)O)O
InChI
InChI=1S/C9H7NO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4,8,11H,(H,12,13)/t8-/m1/s1
InChIKey
WNSURQHMHJSIGA-MRVPVSSYSA-N
Compound name
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

177.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 139.6
[M+Na]+ 200.031808 148.8
[M-H]- 176.035314 140.7
[M+NH4]+ 195.076413 156.3
[M+K]+ 216.005748 146.1
[M+H-H2O]+ 160.039850 127.9
[M+HCOO]- 222.040791 156.7
[M+CH3COO]- 236.056441 188.3
[M+Na-2H]- 198.017256 143.1
[M]+ 177.04204142 133.4
[M]- 177.04313858 133.4
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