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]+ 405.045976 182.8
[M+Na]+ 427.027918 192.5
[M-H]- 403.031424 184.1
[M+NH4]+ 422.072523 192.5
[M+K]+ 443.001858 188.0
[M+H-H2O]+ 387.035960 173.0
[M+HCOO]- 449.036901 194.8
[M+CH3COO]- 463.052551 220.8
[M+Na-2H]- 425.013366 183.3
[M]+ 404.03815142 185.4
[M]- 404.03924858 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.