CID 17480858

1-(4-nitrophenyl)-3-(oxolan-2-ylmethyl)urea

Structural Information

Molecular Formula
C12H15N3O4
SMILES
C1CC(OC1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O4/c16-12(13-8-11-2-1-7-19-11)14-9-3-5-10(6-4-9)15(17)18/h3-6,11H,1-2,7-8H2,(H2,13,14,16)
InChIKey
HBCMTQIGRGIELL-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(oxolan-2-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 157.3
[M+Na]+ 288.09548 159.9
[M-H]- 264.09898 163.9
[M+NH4]+ 283.14008 171.9
[M+K]+ 304.06942 155.1
[M+H-H2O]+ 248.10352 154.1
[M+HCOO]- 310.10446 181.8
[M+CH3COO]- 324.12011 191.6
[M+Na-2H]- 286.08093 163.5
[M]+ 265.10571 153.1
[M]- 265.10681 153.1
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.