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]+ 272.139356 165.9
[M+Na]+ 294.121298 172.2
[M-H]- 270.124804 169.0
[M+NH4]+ 289.165903 179.6
[M+K]+ 310.095238 167.6
[M+H-H2O]+ 254.129340 150.6
[M+HCOO]- 316.130281 182.6
[M+CH3COO]- 330.145931 209.3
[M+Na-2H]- 292.106746 165.9
[M]+ 271.13153142 158.3
[M]- 271.13262858 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.