CID 919786

Dl-leucine, n-(3-pyridinylcarbonyl)-

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H16N2O3/c1-8(2)6-10(12(16)17)14-11(15)9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKey
IKBCYCIJCZFDFM-JTQLQIEISA-N
Compound name
(2S)-4-methyl-2-(pyridine-3-carbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

236.11609 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 154.5
[M+Na]+ 259.105308 158.7
[M-H]- 235.108814 154.9
[M+NH4]+ 254.149913 169.3
[M+K]+ 275.079248 157.5
[M+H-H2O]+ 219.113350 147.1
[M+HCOO]- 281.114291 173.4
[M+CH3COO]- 295.129941 192.6
[M+Na-2H]- 257.090756 156.1
[M]+ 236.11554142 153.6
[M]- 236.11663858 153.6
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