CID 2756678

24351-56-2

Structural Information

Molecular Formula
C14H10O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16)
InChIKey
KMYXCUZMLVHANR-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

242.0579 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06518 149.8
[M+Na]+ 265.04712 158.2
[M-H]- 241.05062 158.0
[M+NH4]+ 260.09172 166.6
[M+K]+ 281.02106 157.3
[M+H-H2O]+ 225.05516 143.9
[M+HCOO]- 287.05610 170.1
[M+CH3COO]- 301.07175 163.2
[M+Na-2H]- 263.03257 156.0
[M]+ 242.05735 151.7
[M]- 242.05845 151.7
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