CID 139595376

Ns00000809

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CN1C(CCC1O)C(=CC=CN)C=O
InChI
InChI=1S/C10H16N2O2/c1-12-9(4-5-10(12)14)8(7-13)3-2-6-11/h2-3,6-7,9-10,14H,4-5,11H2,1H3
InChIKey
ICTQGOUEOXHYCI-UHFFFAOYSA-N
Compound name
5-amino-2-(5-hydroxy-1-methylpyrrolidin-2-yl)penta-2,4-dienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.12119 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.128466 146.6
[M+Na]+ 219.110408 152.6
[M-H]- 195.113914 146.6
[M+NH4]+ 214.155013 165.3
[M+K]+ 235.084348 149.4
[M+H-H2O]+ 179.118450 140.4
[M+HCOO]- 241.119391 166.2
[M+CH3COO]- 255.135041 182.7
[M+Na-2H]- 217.095856 146.1
[M]+ 196.12064142 142.2
[M]- 196.12173858 142.2
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.