CID 99201

69921-35-3

Structural Information

Molecular Formula
C13H11ClN2O
SMILES
C#CCN(CC#C)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H11ClN2O/c1-3-9-16(10-4-2)13(17)15-12-7-5-11(14)6-8-12/h1-2,5-8H,9-10H2,(H,15,17)
InChIKey
RDRVGGLZHNTIPG-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-bis(prop-2-ynyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05598 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.06326 166.6
[M+Na]+ 269.04520 176.4
[M-H]- 245.04870 169.1
[M+NH4]+ 264.08980 178.3
[M+K]+ 285.01914 170.4
[M+H-H2O]+ 229.05324 152.4
[M+HCOO]- 291.05418 174.4
[M+CH3COO]- 305.06983 219.5
[M+Na-2H]- 267.03065 166.4
[M]+ 246.05543 159.2
[M]- 246.05653 159.2
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

No patent data available for this compound.