CID 14964

Fomecin a

Structural Information

Molecular Formula
C8H8O5
SMILES
C1=C(C(=C(C(=C1O)O)O)C=O)CO
InChI
InChI=1S/C8H8O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1,3,9,11-13H,2H2
InChIKey
MGMUFSXXHCQPGA-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-6-(hydroxymethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

46
Patents

184.03717 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04445 133.8
[M+Na]+ 207.02639 143.5
[M-H]- 183.02989 133.3
[M+NH4]+ 202.07099 151.6
[M+K]+ 223.00033 140.5
[M+H-H2O]+ 167.03443 129.3
[M+HCOO]- 229.03537 153.8
[M+CH3COO]- 243.05102 172.8
[M+Na-2H]- 205.01184 137.8
[M]+ 184.03662 133.9
[M]- 184.03772 133.9
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