CID 9858913

Sc-75416

Structural Information

Molecular Formula
C15H14ClF3O3
SMILES
CC(C)(C)C1=C(C=C2C=C([C@H](OC2=C1)C(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKey
QGCKNIAMHUUUDI-LBPRGKRZSA-N
Compound name
(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

317
Patents

334.05835 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06563 169.3
[M+Na]+ 357.04757 179.7
[M-H]- 333.05107 170.0
[M+NH4]+ 352.09217 184.0
[M+K]+ 373.02151 175.6
[M+H-H2O]+ 317.05561 162.6
[M+HCOO]- 379.05655 177.0
[M+CH3COO]- 393.07220 207.1
[M+Na-2H]- 355.03302 173.0
[M]+ 334.05780 169.8
[M]- 334.05890 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe