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

9
Patents

179.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.4
[M+Na]+ 202.04746 144.2
[M-H]- 178.05096 137.4
[M+NH4]+ 197.09206 154.7
[M+K]+ 218.02140 141.0
[M+H-H2O]+ 162.05550 131.0
[M+HCOO]- 224.05644 158.4
[M+CH3COO]- 238.07209 177.5
[M+Na-2H]- 200.03291 140.1
[M]+ 179.05769 133.7
[M]- 179.05879 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

literature stripe

Patent stripe

patents stripe