CID 1052

Pyridoxamine

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=NC=C(C(=C1O)CN)CO
InChI
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChIKey
NHZMQXZHNVQTQA-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

970
References

21199
Patents

168.08987 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 135.5
[M+Na]+ 191.07909 144.4
[M-H]- 167.08259 135.5
[M+NH4]+ 186.12369 153.5
[M+K]+ 207.05303 141.5
[M+H-H2O]+ 151.08713 129.7
[M+HCOO]- 213.08807 156.9
[M+CH3COO]- 227.10372 177.7
[M+Na-2H]- 189.06454 140.3
[M]+ 168.08932 134.1
[M]- 168.09042 134.1
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