CID 440832

Pelargonidin

Structural Information

Molecular Formula
C15H11O5
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
InChIKey
XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Compound name
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

306
References

9195
Patents

271.06064 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06792 159.7
[M+Na]+ 294.04986 169.3
[M-H]- 270.05336 164.6
[M+NH4]+ 289.09446 173.1
[M+K]+ 310.02380 160.1
[M+H-H2O]+ 254.05790 155.7
[M+HCOO]- 316.05884 177.1
[M+CH3COO]- 330.07449 183.1
[M+Na-2H]- 292.03531 168.2
[M]+ 271.06009 159.4
[M]- 271.06119 159.4
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