CID 9554218

Brn 0410460

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]+ 248.13936 156.2
[M+Na]+ 270.12130 161.9
[M-H]- 246.12480 162.8
[M+NH4]+ 265.16590 173.9
[M+K]+ 286.09524 159.9
[M+H-H2O]+ 230.12934 147.8
[M+HCOO]- 292.13028 180.9
[M+CH3COO]- 306.14593 198.2
[M+Na-2H]- 268.10675 159.1
[M]+ 247.13153 155.1
[M]- 247.13263 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.