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]+ 177.06586 141.8
[M+Na]+ 199.04780 150.5
[M-H]- 175.05130 143.5
[M+NH4]+ 194.09240 158.5
[M+K]+ 215.02174 147.9
[M+H-H2O]+ 159.05584 129.5
[M+HCOO]- 221.05678 160.3
[M+CH3COO]- 235.07243 192.7
[M+Na-2H]- 197.03325 144.8
[M]+ 176.05803 134.3
[M]- 176.05913 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