CID 209642

3-butyl-1-(1-ethyl-3-pyrrolidinyl)-1-phenyl-urea fumarate

Structural Information

Molecular Formula
C17H27N3O
SMILES
CCCCNC(=O)N(C1CCN(C1)CC)C2=CC=CC=C2
InChI
InChI=1S/C17H27N3O/c1-3-5-12-18-17(21)20(15-9-7-6-8-10-15)16-11-13-19(4-2)14-16/h6-10,16H,3-5,11-14H2,1-2H3,(H,18,21)
InChIKey
ZBWAQKZJAJQNBM-UHFFFAOYSA-N
Compound name
3-butyl-1-(1-ethylpyrrolidin-3-yl)-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.21542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.22270 172.8
[M+Na]+ 312.20464 175.2
[M-H]- 288.20814 178.3
[M+NH4]+ 307.24924 188.5
[M+K]+ 328.17858 172.9
[M+H-H2O]+ 272.21268 163.5
[M+HCOO]- 334.21362 194.7
[M+CH3COO]- 348.22927 209.3
[M+Na-2H]- 310.19009 173.0
[M]+ 289.21487 171.5
[M]- 289.21597 171.5
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

patents stripe