CID 138990928

3-(3,4-dimethoxyphenyl)-1-(3-phenylprop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C18H18N2O3
SMILES
COC1=C(C=C(C=C1)NC(=O)NCC#CC2=CC=CC=C2)OC
InChI
InChI=1S/C18H18N2O3/c1-22-16-11-10-15(13-17(16)23-2)20-18(21)19-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,12H2,1-2H3,(H2,19,20,21)
InChIKey
PZOBZJVLCURRGG-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-3-(3-phenylprop-2-ynyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 178.0
[M+Na]+ 333.12096 185.9
[M-H]- 309.12446 181.8
[M+NH4]+ 328.16556 190.0
[M+K]+ 349.09490 180.3
[M+H-H2O]+ 293.12900 163.4
[M+HCOO]- 355.12994 196.6
[M+CH3COO]- 369.14559 213.5
[M+Na-2H]- 331.10641 180.2
[M]+ 310.13119 173.7
[M]- 310.13229 173.7
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.