CID 3841

Kojic amine

Structural Information

Molecular Formula
C6H7NO3
SMILES
C1=C(OC=C(C1=O)O)CN
InChI
InChI=1S/C6H7NO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2,7H2
InChIKey
AULIQBZSRZXJJU-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-5-hydroxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

155
Patents

141.04259 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04987 123.7
[M+Na]+ 164.03181 133.2
[M-H]- 140.03531 127.2
[M+NH4]+ 159.07641 143.2
[M+K]+ 180.00575 132.6
[M+H-H2O]+ 124.03985 118.4
[M+HCOO]- 186.04079 148.1
[M+CH3COO]- 200.05644 171.5
[M+Na-2H]- 162.01726 131.8
[M]+ 141.04204 123.9
[M]- 141.04314 123.9
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