CID 3057920

74271-48-0

Structural Information

Molecular Formula
C16H13ClO4
SMILES
C[C@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClO4/c1-16(10-5-3-2-4-6-10)12-9-11(17)7-8-13(12)20-15(21-16)14(18)19/h2-9,15H,1H3,(H,18,19)/t15-,16+/m0/s1
InChIKey
UMBAPIWARGTVLV-JKSUJKDBSA-N
Compound name
(2S,4R)-6-chloro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.05023 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05751 165.5
[M+Na]+ 327.03945 174.8
[M-H]- 303.04295 173.5
[M+NH4]+ 322.08405 181.0
[M+K]+ 343.01339 172.4
[M+H-H2O]+ 287.04749 159.2
[M+HCOO]- 349.04843 178.3
[M+CH3COO]- 363.06408 177.6
[M+Na-2H]- 325.02490 172.1
[M]+ 304.04968 169.0
[M]- 304.05078 169.0
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.