CID 43145962

3-(2-chloroacetyl)-1-(3-ethynylphenyl)urea

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C#CC1=CC(=CC=C1)NC(=O)NC(=O)CCl
InChI
InChI=1S/C11H9ClN2O2/c1-2-8-4-3-5-9(6-8)13-11(16)14-10(15)7-12/h1,3-6H,7H2,(H2,13,14,15,16)
InChIKey
IEQBTWUFOXXOAV-UHFFFAOYSA-N
Compound name
2-chloro-N-[(3-ethynylphenyl)carbamoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03525 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 155.5
[M+Na]+ 259.02447 164.9
[M-H]- 235.02797 157.5
[M+NH4]+ 254.06907 171.4
[M+K]+ 274.99841 159.6
[M+H-H2O]+ 219.03251 144.0
[M+HCOO]- 281.03345 170.3
[M+CH3COO]- 295.04910 199.4
[M+Na-2H]- 257.00992 158.1
[M]+ 236.03470 150.7
[M]- 236.03580 150.7
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.