CID 153356309

2369982-01-2

Structural Information

Molecular Formula
C21H17F3O5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC(=CC=C3)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKey
NSSHMSRIOYOKOP-UHFFFAOYSA-N
Compound name
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

406.1028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11008 192.7
[M+Na]+ 429.09202 203.0
[M-H]- 405.09552 196.8
[M+NH4]+ 424.13662 202.9
[M+K]+ 445.06596 199.3
[M+H-H2O]+ 389.10006 181.9
[M+HCOO]- 451.10100 207.3
[M+CH3COO]- 465.11665 223.4
[M+Na-2H]- 427.07747 194.2
[M]+ 406.10225 195.3
[M]- 406.10335 195.3
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