CID 39810

50836-00-5

Structural Information

Molecular Formula
C16H13ClO4
SMILES
C1=CC=C2C(=C1)OC(O2)(CCC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClO4/c17-12-7-5-11(6-8-12)16(10-9-15(18)19)20-13-3-1-2-4-14(13)21-16/h1-8H,9-10H2,(H,18,19)
InChIKey
HXQZDWACJPVSJQ-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenyl)-1,3-benzodioxol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 166.6
[M+Na]+ 327.03945 175.9
[M-H]- 303.04295 174.5
[M+NH4]+ 322.08405 183.8
[M+K]+ 343.01339 172.9
[M+H-H2O]+ 287.04749 161.3
[M+HCOO]- 349.04843 181.5
[M+CH3COO]- 363.06408 179.0
[M+Na-2H]- 325.02490 172.2
[M]+ 304.04968 171.7
[M]- 304.05078 171.7
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

patents stripe