CID 135511144

2-hydroxy-3-[5-(4-trifluoromethyl-benzyloxy)-pyridin-2-yl]-acrylic acid

Structural Information

Molecular Formula
C16H12F3NO4
SMILES
C1=CC(=CC=C1COC2=CN=C(C=C2)/C=C(/C(=O)O)\O)C(F)(F)F
InChI
InChI=1S/C16H12F3NO4/c17-16(18,19)11-3-1-10(2-4-11)9-24-13-6-5-12(20-8-13)7-14(21)15(22)23/h1-8,21H,9H2,(H,22,23)/b14-7-
InChIKey
GWDQSJAAZPRSJO-AUWJEWJLSA-N
Compound name
(Z)-2-hydroxy-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.07184 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07912 173.1
[M+Na]+ 362.06106 180.0
[M-H]- 338.06456 171.9
[M+NH4]+ 357.10566 183.3
[M+K]+ 378.03500 175.2
[M+H-H2O]+ 322.06910 162.5
[M+HCOO]- 384.07004 186.8
[M+CH3COO]- 398.08569 203.6
[M+Na-2H]- 360.04651 174.6
[M]+ 339.07129 169.4
[M]- 339.07239 169.4
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