CID 3013727

Chembl367503

Structural Information

Molecular Formula
C18H12ClNO5
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)C3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C18H12ClNO5/c1-9-15(16(20-25-9)11-4-2-3-5-13(11)19)17(22)10-6-7-14(21)12(8-10)18(23)24/h2-8,21H,1H3,(H,23,24)
InChIKey
NSCWRVACCREZFT-UHFFFAOYSA-N
Compound name
5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.0404 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04768 178.1
[M+Na]+ 380.02962 188.0
[M-H]- 356.03312 186.2
[M+NH4]+ 375.07422 189.5
[M+K]+ 396.00356 183.6
[M+H-H2O]+ 340.03766 170.9
[M+HCOO]- 402.03860 192.8
[M+CH3COO]- 416.05425 208.3
[M+Na-2H]- 378.01507 177.6
[M]+ 357.03985 183.2
[M]- 357.04095 183.2
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.