CID 3070550

Ru 26696

Structural Information

Molecular Formula
C18H14ClF3O4
SMILES
C[C@@]1(C2=C(C=CC(=C2)Cl)O[C@@H](O1)C(=O)OC)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C18H14ClF3O4/c1-17(10-4-3-5-11(8-10)18(20,21)22)13-9-12(19)6-7-14(13)25-16(26-17)15(23)24-2/h3-9,16H,1-2H3/t16-,17-/m0/s1
InChIKey
ZDFHGRYRGQMCFG-IRXDYDNUSA-N
Compound name
methyl (2S,4S)-6-chloro-4-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.05328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06056 183.8
[M+Na]+ 409.04250 194.3
[M-H]- 385.04600 189.3
[M+NH4]+ 404.08710 197.0
[M+K]+ 425.01644 191.6
[M+H-H2O]+ 369.05054 174.6
[M+HCOO]- 431.05148 192.6
[M+CH3COO]- 445.06713 216.1
[M+Na-2H]- 407.02795 188.3
[M]+ 386.05273 186.3
[M]- 386.05383 186.3
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.