CID 487233

[[(1r,2e)-1-benzyl-2-methylimino-ethyl]amino] pyridine-3-carboxylate

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CN=C[C@@H](CC1=CC=CC=C1)NOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H17N3O2/c1-17-12-15(10-13-6-3-2-4-7-13)19-21-16(20)14-8-5-9-18-11-14/h2-9,11-12,15,19H,10H2,1H3/t15-/m1/s1
InChIKey
SQTNQVWNHVHQMS-OAHLLOKOSA-N
Compound name
[[(2R)-1-methylimino-3-phenylpropan-2-yl]amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.13208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 165.7
[M+Na]+ 306.12130 170.1
[M-H]- 282.12480 171.7
[M+NH4]+ 301.16590 179.4
[M+K]+ 322.09524 167.2
[M+H-H2O]+ 266.12934 155.9
[M+HCOO]- 328.13028 190.5
[M+CH3COO]- 342.14593 205.9
[M+Na-2H]- 304.10675 171.8
[M]+ 283.13153 166.4
[M]- 283.13263 166.4
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

No patent data available for this compound.