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 165.9
[M+Na]+ 294.12130 172.2
[M-H]- 270.12480 169.0
[M+NH4]+ 289.16590 179.6
[M+K]+ 310.09524 167.6
[M+H-H2O]+ 254.12934 150.6
[M+HCOO]- 316.13028 182.6
[M+CH3COO]- 330.14593 209.3
[M+Na-2H]- 292.10675 165.9
[M]+ 271.13153 158.3
[M]- 271.13263 158.3
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.