CID 100555

1-(1,3-benzodioxol-5-yl)-1-isopropylurea

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CC(C)N(C1=CC2=C(C=C1)OCO2)C(=O)N
InChI
InChI=1S/C11H14N2O3/c1-7(2)13(11(12)14)8-3-4-9-10(5-8)16-6-15-9/h3-5,7H,6H2,1-2H3,(H2,12,14)
InChIKey
CHOBLILHXVGGLT-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-1-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

222.10045 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.107726 150.9
[M+Na]+ 245.089668 156.9
[M-H]- 221.093174 157.5
[M+NH4]+ 240.134273 169.0
[M+K]+ 261.063608 158.7
[M+H-H2O]+ 205.097710 144.7
[M+HCOO]- 267.098651 172.8
[M+CH3COO]- 281.114301 195.6
[M+Na-2H]- 243.075116 155.2
[M]+ 222.09990142 152.2
[M]- 222.10099858 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