CID 43120

Brn 0918794

Structural Information

Molecular Formula
C13H16FN3O
SMILES
C1CN=C(N1)NCCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H16FN3O/c14-11-5-3-10(4-6-11)12(18)2-1-7-15-13-16-8-9-17-13/h3-6H,1-2,7-9H2,(H2,15,16,17)
InChIKey
OTZZAZVAEUUAJJ-UHFFFAOYSA-N
Compound name
4-(4,5-dihydro-1H-imidazol-2-ylamino)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.12775 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.13503 155.9
[M+Na]+ 272.11697 161.4
[M-H]- 248.12047 156.8
[M+NH4]+ 267.16157 170.7
[M+K]+ 288.09091 156.9
[M+H-H2O]+ 232.12501 146.2
[M+HCOO]- 294.12595 175.2
[M+CH3COO]- 308.14160 192.1
[M+Na-2H]- 270.10242 158.5
[M]+ 249.12720 151.7
[M]- 249.12830 151.7
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.