CID 3049169

64511-90-6

Structural Information

Molecular Formula
C14H15N3O4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(CN2C=CC(=N)C=C2)O
InChI
InChI=1S/C14H15N3O4/c15-11-5-7-16(8-6-11)9-13(18)10-21-14-3-1-12(2-4-14)17(19)20/h1-8,13,15,18H,9-10H2
InChIKey
WWZNTTQSVAFPBO-UHFFFAOYSA-N
Compound name
1-(4-imino-1-pyridinyl)-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

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.113536 161.8
[M+Na]+ 312.095478 166.8
[M-H]- 288.098984 165.8
[M+NH4]+ 307.140083 173.5
[M+K]+ 328.069418 159.2
[M+H-H2O]+ 272.103520 157.4
[M+HCOO]- 334.104461 184.9
[M+CH3COO]- 348.120111 194.7
[M+Na-2H]- 310.080926 168.8
[M]+ 289.10571142 159.6
[M]- 289.10680858 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.