CID 131974

Ym-934

Structural Information

Molecular Formula
C15H15N3O4
SMILES
CC1(CN(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=[N+]3[O-])C
InChI
InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3
InChIKey
GOTJEXSHEQBBSV-UHFFFAOYSA-N
Compound name
2,2-dimethyl-6-nitro-4-(1-oxidopyridin-1-ium-2-yl)-3H-1,4-benzoxazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

17
Patents

301.10626 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11354 170.4
[M+Na]+ 324.09548 187.2
[M+NH4]+ 319.14008 179.4
[M+K]+ 340.06942 183.0
[M-H]- 300.09898 177.5
[M+Na-2H]- 322.08093 177.8
[M]+ 301.10571 175.0
[M]- 301.10681 175.0
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