CID 3049164

64511-87-1

Structural Information

Molecular Formula
C14H15N3O4
SMILES
C1=CC(=N)N(C=C1)CC(COC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C14H15N3O4/c15-14-3-1-2-8-16(14)9-12(18)10-21-13-6-4-11(5-7-13)17(19)20/h1-8,12,15,18H,9-10H2
InChIKey
UNDWRUYFYTWXOW-UHFFFAOYSA-N
Compound name
1-(2-iminopyridin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.10626 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 161.8
[M+Na]+ 312.09548 166.8
[M-H]- 288.09898 165.8
[M+NH4]+ 307.14008 173.5
[M+K]+ 328.06942 159.2
[M+H-H2O]+ 272.10352 157.4
[M+HCOO]- 334.10446 184.9
[M+CH3COO]- 348.12011 194.7
[M+Na-2H]- 310.08093 168.8
[M]+ 289.10571 159.6
[M]- 289.10681 159.6
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.