CID 13229980

N-(1-(cyanomethyl)-2-pyrrolidinylidene)-beta-alanine hydrate

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1CC(=NCCC(=O)O)N(C1)CC#N
InChI
InChI=1S/C9H13N3O2/c10-4-7-12-6-1-2-8(12)11-5-3-9(13)14/h1-3,5-7H2,(H,13,14)
InChIKey
QFEXKQRNNQHETM-UHFFFAOYSA-N
Compound name
3-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 142.0
[M+Na]+ 218.089988 149.4
[M-H]- 194.093494 143.2
[M+NH4]+ 213.134593 159.1
[M+K]+ 234.063928 147.4
[M+H-H2O]+ 178.098030 128.3
[M+HCOO]- 240.098971 160.3
[M+CH3COO]- 254.114621 196.4
[M+Na-2H]- 216.075436 144.4
[M]+ 195.10022142 135.5
[M]- 195.10131858 135.5
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.