CID 230886

(6-bromo-1,3-benzodioxol-5-yl)acetic acid

Structural Information

Molecular Formula
C9H7BrO4
SMILES
C1OC2=C(O1)C=C(C(=C2)CC(=O)O)Br
InChI
InChI=1S/C9H7BrO4/c10-6-3-8-7(13-4-14-8)1-5(6)2-9(11)12/h1,3H,2,4H2,(H,11,12)
InChIKey
OEKSRUJGTGXBMM-UHFFFAOYSA-N
Compound name
2-(6-bromo-1,3-benzodioxol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

257.95276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.960036 148.7
[M+Na]+ 280.941978 160.5
[M-H]- 256.945484 156.0
[M+NH4]+ 275.986583 168.8
[M+K]+ 296.915918 152.5
[M+H-H2O]+ 240.950020 149.8
[M+HCOO]- 302.950961 166.6
[M+CH3COO]- 316.966611 187.5
[M+Na-2H]- 278.927426 155.8
[M]+ 257.95221142 169.6
[M]- 257.95330858 169.6
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