CID 76115

2861-28-1

Structural Information

Molecular Formula
C9H8O4
SMILES
C1OC2=C(O1)C=C(C=C2)CC(=O)O
InChI
InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey
ODVLMCWNGKLROU-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1498
Patents

180.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 133.4
[M+Na]+ 203.031468 141.7
[M-H]- 179.034974 138.1
[M+NH4]+ 198.076073 152.9
[M+K]+ 219.005408 142.2
[M+H-H2O]+ 163.039510 128.8
[M+HCOO]- 225.040451 153.9
[M+CH3COO]- 239.056101 176.0
[M+Na-2H]- 201.016916 140.9
[M]+ 180.04170142 135.7
[M]- 180.04279858 135.7
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