CID 3021817

N-(1-(cyanomethyl)-2-pyrrolidinylidene)-l-phenylalanine hydrate

Structural Information

Molecular Formula
C15H17N3O2
SMILES
C1CC(=NC(CC2=CC=CC=C2)C(=O)O)N(C1)CC#N
InChI
InChI=1S/C15H17N3O2/c16-8-10-18-9-4-7-14(18)17-13(15(19)20)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7,9-11H2,(H,19,20)
InChIKey
HJCWSHGFJKKMMD-UHFFFAOYSA-N
Compound name
2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13208 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13936 167.2
[M+Na]+ 294.12130 175.7
[M+NH4]+ 289.16590 170.1
[M+K]+ 310.09524 168.6
[M-H]- 270.12480 161.6
[M+Na-2H]- 292.10675 169.0
[M]+ 271.13153 165.6
[M]- 271.13263 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.