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]+ 178.04987 139.6
[M+Na]+ 200.03181 148.8
[M-H]- 176.03531 140.7
[M+NH4]+ 195.07641 156.3
[M+K]+ 216.00575 146.1
[M+H-H2O]+ 160.03985 127.9
[M+HCOO]- 222.04079 156.7
[M+CH3COO]- 236.05644 188.3
[M+Na-2H]- 198.01726 143.1
[M]+ 177.04204 133.4
[M]- 177.04314 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