CID 77520

3919-74-2

Structural Information

Molecular Formula
C11H7ClFNO3
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)O
InChI
InChI=1S/C11H7ClFNO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
InChIKey
REIPZLFZMOQHJT-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

255.00984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.01712 149.2
[M+Na]+ 277.99906 161.1
[M-H]- 254.00256 154.0
[M+NH4]+ 273.04366 166.1
[M+K]+ 293.97300 157.3
[M+H-H2O]+ 238.00710 142.7
[M+HCOO]- 300.00804 165.8
[M+CH3COO]- 314.02369 190.3
[M+Na-2H]- 275.98451 151.7
[M]+ 255.00929 152.9
[M]- 255.01039 152.9
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