CID 76371

3009-13-0

Structural Information

Molecular Formula
C13H13N2O3
SMILES
C1=CC=[N+](C=C1)COCC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H13N2O3/c16-15(17)13-6-4-5-12(9-13)10-18-11-14-7-2-1-3-8-14/h1-9H,10-11H2/q+1
InChIKey
HWPOESZMKIQLRF-UHFFFAOYSA-N
Compound name
1-[(3-nitrophenyl)methoxymethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

622
Patents

245.09262 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09990 157.1
[M+Na]+ 268.08184 163.0
[M-H]- 244.08534 162.5
[M+NH4]+ 263.12644 171.2
[M+K]+ 284.05578 150.6
[M+H-H2O]+ 228.08988 155.6
[M+HCOO]- 290.09082 180.9
[M+CH3COO]- 304.10647 180.6
[M+Na-2H]- 266.06729 167.8
[M]+ 245.09207 155.4
[M]- 245.09317 155.4
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