CID 14445623

N-(cyanomethyl)glycinate

Structural Information

Molecular Formula
C4H6N2O2
SMILES
C(C#N)NCC(=O)O
InChI
InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)
InChIKey
QGLKBDIZFCYGIX-UHFFFAOYSA-N
Compound name
2-(cyanomethylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

114.04293 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05021 121.2
[M+Na]+ 137.03215 129.6
[M-H]- 113.03565 121.0
[M+NH4]+ 132.07675 140.6
[M+K]+ 153.00609 129.7
[M+H-H2O]+ 97.040190 110.1
[M+HCOO]- 159.04113 141.3
[M+CH3COO]- 173.05678 182.0
[M+Na-2H]- 135.01760 127.4
[M]+ 114.04238 115.6
[M]- 114.04348 115.6
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