CID 167723676

3-(2,3-dimethoxypropyl)-1-{[(4s)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}urea

Structural Information

Molecular Formula
C16H28N2O3
SMILES
CC(=C)[C@H]1CCC(=CC1)CNC(=O)NCC(COC)OC
InChI
InChI=1S/C16H28N2O3/c1-12(2)14-7-5-13(6-8-14)9-17-16(19)18-10-15(21-4)11-20-3/h5,14-15H,1,6-11H2,2-4H3,(H2,17,18,19)/t14-,15?/m1/s1
InChIKey
XJYAMKKTGYADGG-GICMACPYSA-N
Compound name
1-(2,3-dimethoxypropyl)-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.21 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.21728 174.7
[M+Na]+ 319.19922 176.0
[M-H]- 295.20272 176.6
[M+NH4]+ 314.24382 189.0
[M+K]+ 335.17316 174.8
[M+H-H2O]+ 279.20726 167.1
[M+HCOO]- 341.20820 194.1
[M+CH3COO]- 355.22385 210.0
[M+Na-2H]- 317.18467 173.5
[M]+ 296.20945 174.0
[M]- 296.21055 174.0
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.