CID 135429360

4-methyl-2-[3-(3-nitro-pyridin-2-yl)-[1,2,4]oxadiazol-5-yl]-phenol

Structural Information

Molecular Formula
C14H10N4O4
SMILES
CC1=CC(=C(C=C1)O)C2=NC(=NO2)C3=C(C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O4/c1-8-4-5-11(19)9(7-8)14-16-13(17-22-14)12-10(18(20)21)3-2-6-15-12/h2-7,19H,1H3
InChIKey
HTRUVRYQHFXCGA-UHFFFAOYSA-N
Compound name
4-methyl-2-[3-(3-nitropyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.0702 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07748 164.4
[M+Na]+ 321.05942 173.0
[M-H]- 297.06292 171.1
[M+NH4]+ 316.10402 174.1
[M+K]+ 337.03336 165.5
[M+H-H2O]+ 281.06746 158.9
[M+HCOO]- 343.06840 185.7
[M+CH3COO]- 357.08405 194.0
[M+Na-2H]- 319.04487 171.6
[M]+ 298.06965 164.6
[M]- 298.07075 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe