CID 136238581

1391712-50-7

Structural Information

Molecular Formula
C16H12Cl2N4O5
SMILES
CC1=C(C(=NC(=C1Cl)C)Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)OC)O)[N+](=O)[O-]
InChI
InChI=1S/C16H12Cl2N4O5/c1-6-11(14(18)19-7(2)12(6)17)15-20-16(27-21-15)8-4-9(22(24)25)13(23)10(5-8)26-3/h4-5,23H,1-3H3
InChIKey
AGMWEOLWLPKJFM-UHFFFAOYSA-N
Compound name
4-[3-(2,5-dichloro-4,6-dimethylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

410.01846 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02574 192.0
[M+Na]+ 433.00768 202.7
[M-H]- 409.01118 198.2
[M+NH4]+ 428.05228 199.2
[M+K]+ 448.98162 194.1
[M+H-H2O]+ 393.01572 187.5
[M+HCOO]- 455.01666 202.4
[M+CH3COO]- 469.03231 214.8
[M+Na-2H]- 430.99313 193.8
[M]+ 410.01791 198.8
[M]- 410.01901 198.8
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