CID 136218652

1402714-41-3

Structural Information

Molecular Formula
C16H12Cl2N4O6
SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)OC)O)[N+](=O)[O-]
InChI
InChI=1S/C16H12Cl2N4O6/c1-6-11(14(18)21(24)7(2)12(6)17)15-19-16(28-20-15)8-4-9(22(25)26)13(23)10(5-8)27-3/h4-5,23H,1-3H3
InChIKey
RSMHBWYLOKTIMG-UHFFFAOYSA-N
Compound name
4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

426.0134 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02068 199.6
[M+Na]+ 449.00262 208.1
[M-H]- 425.00612 204.1
[M+NH4]+ 444.04722 204.5
[M+K]+ 464.97656 195.3
[M+H-H2O]+ 409.01066 199.6
[M+HCOO]- 471.01160 208.2
[M+CH3COO]- 485.02725 209.1
[M+Na-2H]- 446.98807 202.8
[M]+ 426.01285 203.2
[M]- 426.01395 203.2
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

patents stripe