CID 514124

Chembl16665

Structural Information

Molecular Formula
C18H16ClN3O4
SMILES
CCC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)O)O
InChI
InChI=1S/C18H16ClN3O4/c1-2-15(23)16-11-8-7-10(9-14(11)22(26)17(16)24)20-18(25)21-13-6-4-3-5-12(13)19/h3-9,24,26H,2H2,1H3,(H2,20,21,25)
InChIKey
OFLBQMCGPJXXAT-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(1,2-dihydroxy-3-propanoylindol-6-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

373.08295 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09023 183.9
[M+Na]+ 396.07217 193.0
[M-H]- 372.07567 189.0
[M+NH4]+ 391.11677 196.8
[M+K]+ 412.04611 187.1
[M+H-H2O]+ 356.08021 176.9
[M+HCOO]- 418.08115 201.2
[M+CH3COO]- 432.09680 216.6
[M+Na-2H]- 394.05762 185.5
[M]+ 373.08240 188.2
[M]- 373.08350 188.2
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.