CID 42082

2-(2-chlorophenyl)allophanic acid ethyl ester

Structural Information

Molecular Formula
C10H11ClN2O3
SMILES
CCOC(=O)N(C1=CC=CC=C1Cl)C(=O)N
InChI
InChI=1S/C10H11ClN2O3/c1-2-16-10(15)13(9(12)14)8-6-4-3-5-7(8)11/h3-6H,2H2,1H3,(H2,12,14)
InChIKey
DIPOJLBMCDRHCA-UHFFFAOYSA-N
Compound name
ethyl N-carbamoyl-N-(2-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

242.04582 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05310 151.0
[M+Na]+ 265.03504 158.3
[M-H]- 241.03854 155.8
[M+NH4]+ 260.07964 169.2
[M+K]+ 281.00898 156.5
[M+H-H2O]+ 225.04308 145.2
[M+HCOO]- 287.04402 171.9
[M+CH3COO]- 301.05967 196.1
[M+Na-2H]- 263.02049 153.8
[M]+ 242.04527 154.0
[M]- 242.04637 154.0
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

patents stripe