CID 21268982

3-aminocoumarate

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)N)O
InChI
InChI=1S/C9H9NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-2+
InChIKey
YFSWWWWRYQAWSB-DUXPYHPUSA-N
Compound name
(E)-3-(3-amino-4-hydroxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

179.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 136.4
[M+Na]+ 202.047458 144.2
[M-H]- 178.050964 137.4
[M+NH4]+ 197.092063 154.7
[M+K]+ 218.021398 141.0
[M+H-H2O]+ 162.055500 131.0
[M+HCOO]- 224.056441 158.4
[M+CH3COO]- 238.072091 177.5
[M+Na-2H]- 200.032906 140.1
[M]+ 179.05769142 133.7
[M]- 179.05878858 133.7
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.