CID 16917

2373-80-0

Structural Information

Molecular Formula
C10H8O4
SMILES
C1OC2=C(O1)C=C(C=C2)C=CC(=O)O
InChI
InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)
InChIKey
QFQYZMGOKIROEC-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

1221
Patents

192.04225 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 137.3
[M+Na]+ 215.03147 145.5
[M-H]- 191.03497 141.9
[M+NH4]+ 210.07607 156.3
[M+K]+ 231.00541 145.2
[M+H-H2O]+ 175.03951 132.6
[M+HCOO]- 237.04045 157.6
[M+CH3COO]- 251.05610 177.6
[M+Na-2H]- 213.01692 144.2
[M]+ 192.04170 139.1
[M]- 192.04280 139.1
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