CID 9554218

50528-99-9

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CN\1CCC/C1=N\C(=O)NC2=CC(=CC=C2)OC
InChI
InChI=1S/C13H17N3O2/c1-16-8-4-7-12(16)15-13(17)14-10-5-3-6-11(9-10)18-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,17)/b15-12+
InChIKey
BVPKBYWSGUFDLG-NTCAYCPXSA-N
Compound name
(3E)-1-(3-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.13208 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.139356 156.2
[M+Na]+ 270.121298 161.9
[M-H]- 246.124804 162.8
[M+NH4]+ 265.165903 173.9
[M+K]+ 286.095238 159.9
[M+H-H2O]+ 230.129340 147.8
[M+HCOO]- 292.130281 180.9
[M+CH3COO]- 306.145931 198.2
[M+Na-2H]- 268.106746 159.1
[M]+ 247.13153142 155.1
[M]- 247.13262858 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.