CID 135429349

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

Structural Information

Molecular Formula
C13H7BrN4O4
SMILES
C1=CC(=C(N=C1)C2=NOC(=N2)C3=C(C=CC(=C3)Br)O)[N+](=O)[O-]
InChI
InChI=1S/C13H7BrN4O4/c14-7-3-4-10(19)8(6-7)13-16-12(17-22-13)11-9(18(20)21)2-1-5-15-11/h1-6,19H
InChIKey
MDKBACYTZNABHS-UHFFFAOYSA-N
Compound name
4-bromo-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

361.96506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.97234 169.7
[M+Na]+ 384.95428 180.9
[M-H]- 360.95778 178.8
[M+NH4]+ 379.99888 181.0
[M+K]+ 400.92822 166.4
[M+H-H2O]+ 344.96232 170.7
[M+HCOO]- 406.96326 189.0
[M+CH3COO]- 420.97891 200.2
[M+Na-2H]- 382.93973 178.1
[M]+ 361.96451 188.8
[M]- 361.96561 188.8
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