CID 687061

70918-54-6

Structural Information

Molecular Formula
C9H8O4
SMILES
C1[C@H](OC2=CC=CC=C2O1)C(=O)O
InChI
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
InChIKey
HMBHAQMOBKLWRX-QMMMGPOBSA-N
Compound name
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

9454
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 132.7
[M+Na]+ 203.031468 140.1
[M-H]- 179.034974 137.2
[M+NH4]+ 198.076073 150.2
[M+K]+ 219.005408 140.9
[M+H-H2O]+ 163.039510 127.1
[M+HCOO]- 225.040451 151.1
[M+CH3COO]- 239.056101 176.6
[M+Na-2H]- 201.016916 141.8
[M]+ 180.04170142 132.9
[M]- 180.04279858 132.9
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