CID 2801411

Ccg-45259

Structural Information

Molecular Formula
C16H12ClF3N2O5
SMILES
COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2=C(C=C(C=N2)C(F)(F)F)Cl)OC
InChI
InChI=1S/C16H12ClF3N2O5/c1-26-11-4-8(15(24)25)10(5-12(11)27-2)22-14(23)13-9(17)3-7(6-21-13)16(18,19)20/h3-6H,1-2H3,(H,22,23)(H,24,25)
InChIKey
LORFFZAQIFUMLR-UHFFFAOYSA-N
Compound name
2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.0387 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04598 182.8
[M+Na]+ 427.02792 192.5
[M-H]- 403.03142 184.1
[M+NH4]+ 422.07252 192.5
[M+K]+ 443.00186 188.0
[M+H-H2O]+ 387.03596 173.0
[M+HCOO]- 449.03690 194.8
[M+CH3COO]- 463.05255 220.8
[M+Na-2H]- 425.01337 183.3
[M]+ 404.03815 185.4
[M]- 404.03925 185.4
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

No patent data available for this compound.