CID 3025279

Urea, 1-cyanomethyl-3-(1-naphthyl)-

Structural Information

Molecular Formula
C13H11N3O
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)NCC#N
InChI
InChI=1S/C13H11N3O/c14-8-9-15-13(17)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,9H2,(H2,15,16,17)
InChIKey
CXARBRPTZKQICA-UHFFFAOYSA-N
Compound name
1-(cyanomethyl)-3-naphthalen-1-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.09021 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 155.1
[M+Na]+ 248.07943 164.0
[M-H]- 224.08293 158.5
[M+NH4]+ 243.12403 171.6
[M+K]+ 264.05337 158.6
[M+H-H2O]+ 208.08747 141.8
[M+HCOO]- 270.08841 175.7
[M+CH3COO]- 284.10406 204.7
[M+Na-2H]- 246.06488 161.9
[M]+ 225.08966 148.8
[M]- 225.09076 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.