CID 294321

1-(alpha-cyanobenzyl)-3-(2-hydroxyethyl)urea

Structural Information

Molecular Formula
C11H13N3O2
SMILES
C1=CC=C(C=C1)C(C#N)NC(=O)NCCO
InChI
InChI=1S/C11H13N3O2/c12-8-10(9-4-2-1-3-5-9)14-11(16)13-6-7-15/h1-5,10,15H,6-7H2,(H2,13,14,16)
InChIKey
IDGXKMQRIHTSDO-UHFFFAOYSA-N
Compound name
1-[cyano(phenyl)methyl]-3-(2-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.10077 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.10805 153.9
[M+Na]+ 242.08999 160.1
[M-H]- 218.09349 155.1
[M+NH4]+ 237.13459 168.6
[M+K]+ 258.06393 157.5
[M+H-H2O]+ 202.09803 140.4
[M+HCOO]- 264.09897 173.1
[M+CH3COO]- 278.11462 201.0
[M+Na-2H]- 240.07544 157.6
[M]+ 219.10022 146.6
[M]- 219.10132 146.6
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.