CID 348720

4435-67-0

Structural Information

Molecular Formula
C12H12O6
SMILES
C1=C(C=C(C=C1CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H12O6/c13-10(14)4-7-1-8(5-11(15)16)3-9(2-7)6-12(17)18/h1-3H,4-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey
AJEIBHNKBLRDNT-UHFFFAOYSA-N
Compound name
2-[3,5-bis(carboxymethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

313
Patents

252.06339 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 152.1
[M+Na]+ 275.05261 158.3
[M-H]- 251.05611 151.8
[M+NH4]+ 270.09721 166.8
[M+K]+ 291.02655 156.3
[M+H-H2O]+ 235.06065 146.4
[M+HCOO]- 297.06159 170.0
[M+CH3COO]- 311.07724 188.1
[M+Na-2H]- 273.03806 152.4
[M]+ 252.06284 152.9
[M]- 252.06394 152.9
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