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]+ 226.097486 155.1
[M+Na]+ 248.079428 164.0
[M-H]- 224.082934 158.5
[M+NH4]+ 243.124033 171.6
[M+K]+ 264.053368 158.6
[M+H-H2O]+ 208.087470 141.8
[M+HCOO]- 270.088411 175.7
[M+CH3COO]- 284.104061 204.7
[M+Na-2H]- 246.064876 161.9
[M]+ 225.08966142 148.8
[M]- 225.09075858 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.