CID 5319562

Methyl p-coumarate

Structural Information

Molecular Formula
C10H10O3
SMILES
COC(=O)/C=C/C1=CC=C(C=C1)O
InChI
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
InChIKey
NITWSHWHQAQBAW-QPJJXVBHSA-N
Compound name
methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

1764
Patents

178.06299 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 136.0
[M+Na]+ 201.05221 143.9
[M-H]- 177.05571 138.6
[M+NH4]+ 196.09681 155.6
[M+K]+ 217.02615 141.8
[M+H-H2O]+ 161.06025 130.6
[M+HCOO]- 223.06119 158.9
[M+CH3COO]- 237.07684 176.6
[M+Na-2H]- 199.03766 141.3
[M]+ 178.06244 137.0
[M]- 178.06354 137.0
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