CID 689075

Methyl caffeate

Structural Information

Molecular Formula
C10H10O4
SMILES
COC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChIKey
OCNYGKNIVPVPPX-HWKANZROSA-N
Compound name
methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

65
References

490
Patents

194.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 139.0
[M+Na]+ 217.04712 147.3
[M-H]- 193.05062 140.5
[M+NH4]+ 212.09172 157.4
[M+K]+ 233.02106 144.8
[M+H-H2O]+ 177.05516 133.7
[M+HCOO]- 239.05610 160.5
[M+CH3COO]- 253.07175 177.5
[M+Na-2H]- 215.03257 143.1
[M]+ 194.05735 139.9
[M]- 194.05845 139.9
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