CID 3070546

1,3-benzodioxan-2-carboxylic acid, 4-methyl-4-phenyl-, (e)-

Structural Information

Molecular Formula
C16H14O4
SMILES
C[C@@]1(C2=CC=CC=C2O[C@@H](O1)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H14O4/c1-16(11-7-3-2-4-8-11)12-9-5-6-10-13(12)19-15(20-16)14(17)18/h2-10,15H,1H3,(H,17,18)/t15-,16-/m0/s1
InChIKey
JWKJDAVEKUGNOJ-HOTGVXAUSA-N
Compound name
(2S,4S)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.7
[M+Na]+ 293.07842 167.4
[M-H]- 269.08192 167.5
[M+NH4]+ 288.12302 175.3
[M+K]+ 309.05236 166.5
[M+H-H2O]+ 253.08646 152.4
[M+HCOO]- 315.08740 177.0
[M+CH3COO]- 329.10305 171.8
[M+Na-2H]- 291.06387 167.4
[M]+ 270.08865 160.4
[M]- 270.08975 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.