CID 135875559

R 46

Structural Information

Molecular Formula
C16H20N4O4
SMILES
C1=C[N+](=CC=C1/C=N/O)CC(O)C(O)C[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C16H18N4O4/c21-15(11-19-5-1-13(2-6-19)9-17-23)16(22)12-20-7-3-14(4-8-20)10-18-24/h1-10,15-16,21-22H,11-12H2/p+2
InChIKey
HLLKSYWFGZZUSN-UHFFFAOYSA-P
Compound name
1,4-bis[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.14847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15575 177.1
[M+Na]+ 355.13769 180.8
[M-H]- 331.14119 178.9
[M+NH4]+ 350.18229 184.9
[M+K]+ 371.11163 165.7
[M+H-H2O]+ 315.14573 172.7
[M+HCOO]- 377.14667 195.3
[M+CH3COO]- 391.16232 193.9
[M+Na-2H]- 353.12314 185.8
[M]+ 332.14792 173.6
[M]- 332.14902 173.6
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.