CID 3056195

73534-66-4

Structural Information

Molecular Formula
C17H23ClO4
SMILES
CCCCCCC1(C2=C(C=CC(=C2)Cl)OC(O1)C(=O)OC)C
InChI
InChI=1S/C17H23ClO4/c1-4-5-6-7-10-17(2)13-11-12(18)8-9-14(13)21-16(22-17)15(19)20-3/h8-9,11,16H,4-7,10H2,1-3H3
InChIKey
CHJDJXPQAZKBGE-UHFFFAOYSA-N
Compound name
methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.12848 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13576 174.9
[M+Na]+ 349.11770 182.8
[M-H]- 325.12120 180.3
[M+NH4]+ 344.16230 190.8
[M+K]+ 365.09164 181.3
[M+H-H2O]+ 309.12574 169.5
[M+HCOO]- 371.12668 187.4
[M+CH3COO]- 385.14233 208.0
[M+Na-2H]- 347.10315 179.4
[M]+ 326.12793 182.8
[M]- 326.12903 182.8
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