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]+ 237.042526 155.5
[M+Na]+ 259.024468 164.9
[M-H]- 235.027974 157.5
[M+NH4]+ 254.069073 171.4
[M+K]+ 274.998408 159.6
[M+H-H2O]+ 219.032510 144.0
[M+HCOO]- 281.033451 170.3
[M+CH3COO]- 295.049101 199.4
[M+Na-2H]- 257.009916 158.1
[M]+ 236.03470142 150.7
[M]- 236.03579858 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.