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]+ 266.113536 157.3
[M+Na]+ 288.095478 159.9
[M-H]- 264.098984 163.9
[M+NH4]+ 283.140083 171.9
[M+K]+ 304.069418 155.1
[M+H-H2O]+ 248.103520 154.1
[M+HCOO]- 310.104461 181.8
[M+CH3COO]- 324.120111 191.6
[M+Na-2H]- 286.080926 163.5
[M]+ 265.10571142 153.1
[M]- 265.10680858 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.