CID 170247

39807-19-7

Structural Information

Molecular Formula
C12H12Cl2N2O3
SMILES
CC(C)(C)C1=NN(C(=O)O1)C2=CC(=C(C=C2Cl)Cl)O
InChI
InChI=1S/C12H12Cl2N2O3/c1-12(2,3)10-15-16(11(18)19-10)8-5-9(17)7(14)4-6(8)13/h4-5,17H,1-3H3
InChIKey
YQENSQLEOLRRBD-UHFFFAOYSA-N
Compound name
5-tert-butyl-3-(2,4-dichloro-5-hydroxyphenyl)-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

302.0225 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02978 163.9
[M+Na]+ 325.01172 176.8
[M-H]- 301.01522 168.3
[M+NH4]+ 320.05632 178.4
[M+K]+ 340.98566 172.0
[M+H-H2O]+ 285.01976 158.0
[M+HCOO]- 347.02070 173.8
[M+CH3COO]- 361.03635 198.1
[M+Na-2H]- 322.99717 166.5
[M]+ 302.02195 170.5
[M]- 302.02305 170.5
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