CID 817965

N-(4-cyanophenyl)glycine

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC(=CC=C1C#N)NCC(=O)O
InChI
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKey
KJRQMXRCZULRHF-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

614
Patents

176.05858 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 139.5
[M+Na]+ 199.04780 148.4
[M-H]- 175.05130 141.6
[M+NH4]+ 194.09240 156.5
[M+K]+ 215.02174 145.6
[M+H-H2O]+ 159.05584 127.1
[M+HCOO]- 221.05678 159.4
[M+CH3COO]- 235.07243 192.4
[M+Na-2H]- 197.03325 144.7
[M]+ 176.05803 133.5
[M]- 176.05913 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe