CID 17424722

Z98706457

Structural Information

Molecular Formula
C14H11N3O4S
SMILES
CC1=NC(=C(C=C1)OCC2=NOC(=C2)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4S/c1-9-4-5-11(14(15-9)17(18)19)20-8-10-7-12(21-16-10)13-3-2-6-22-13/h2-7H,8H2,1H3
InChIKey
LVQBDQAEPYWBSW-UHFFFAOYSA-N
Compound name
3-[(6-methyl-2-nitropyridin-3-yl)oxymethyl]-5-thiophen-2-yl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04703 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05431 169.3
[M+Na]+ 340.03625 178.9
[M-H]- 316.03975 179.4
[M+NH4]+ 335.08085 183.0
[M+K]+ 356.01019 172.2
[M+H-H2O]+ 300.04429 165.9
[M+HCOO]- 362.04523 191.1
[M+CH3COO]- 376.06088 196.0
[M+Na-2H]- 338.02170 173.1
[M]+ 317.04648 174.5
[M]- 317.04758 174.5
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

No patent data available for this compound.