CID 23222

1-(4-phenylbutyl)biuret

Structural Information

Molecular Formula
C12H17N3O2
SMILES
C1=CC=C(C=C1)CCCCNC(=O)NC(=O)N
InChI
InChI=1S/C12H17N3O2/c13-11(16)15-12(17)14-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,13,14,15,16,17)
InChIKey
NGDIPOJPYNGPNB-UHFFFAOYSA-N
Compound name
1-carbamoyl-3-(4-phenylbutyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

235.13208 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 154.6
[M+Na]+ 258.12130 158.2
[M-H]- 234.12480 157.1
[M+NH4]+ 253.16590 170.8
[M+K]+ 274.09524 156.1
[M+H-H2O]+ 218.12934 146.9
[M+HCOO]- 280.13028 179.5
[M+CH3COO]- 294.14593 196.9
[M+Na-2H]- 256.10675 158.5
[M]+ 235.13153 152.2
[M]- 235.13263 152.2
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