CID 135429348

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

Structural Information

Molecular Formula
C13H7ClN4O4
SMILES
C1=CC(=C(N=C1)C2=NOC(=N2)C3=C(C=CC(=C3)Cl)O)[N+](=O)[O-]
InChI
InChI=1S/C13H7ClN4O4/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
OBYDUFZWMBKRAC-UHFFFAOYSA-N
Compound name
4-chloro-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

318.0156 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02288 167.1
[M+Na]+ 341.00482 176.3
[M-H]- 317.00832 173.4
[M+NH4]+ 336.04942 176.7
[M+K]+ 356.97876 167.9
[M+H-H2O]+ 301.01286 162.0
[M+HCOO]- 363.01380 183.8
[M+CH3COO]- 377.02945 194.7
[M+Na-2H]- 338.99027 174.0
[M]+ 318.01505 168.9
[M]- 318.01615 168.9
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