CID 66510430

(2s)-2-amino-2-(3-cyanophenyl)acetic acid hydrochloride

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC(=CC(=C1)[C@@H](C(=O)O)N)C#N
InChI
InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)/t8-/m0/s1
InChIKey
FOYNBWYWJSPUDQ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-2-(3-cyanophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

176.05858 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 141.8
[M+Na]+ 199.047798 150.5
[M-H]- 175.051304 143.5
[M+NH4]+ 194.092403 158.5
[M+K]+ 215.021738 147.9
[M+H-H2O]+ 159.055840 129.5
[M+HCOO]- 221.056781 160.3
[M+CH3COO]- 235.072431 192.7
[M+Na-2H]- 197.033246 144.8
[M]+ 176.05803142 134.3
[M]- 176.05912858 134.3
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