CID 3012981

Chembl84384

Structural Information

Molecular Formula
C17H13ClF3NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)Cl)C(=O)N(CC(=O)O)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C17H13ClF3NO6/c1-27-11-6-4-8-9(14(11)17(19,20)21)3-5-10(18)13(8)15(25)22(7-12(23)24)16(26)28-2/h3-6H,7H2,1-2H3,(H,23,24)
InChIKey
NFWWYOOKDKKRNX-UHFFFAOYSA-N
Compound name
2-[[2-chloro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

419.03836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04564 183.8
[M+Na]+ 442.02758 192.6
[M-H]- 418.03108 185.1
[M+NH4]+ 437.07218 196.0
[M+K]+ 458.00152 190.1
[M+H-H2O]+ 402.03562 175.8
[M+HCOO]- 464.03656 195.4
[M+CH3COO]- 478.05221 225.8
[M+Na-2H]- 440.01303 183.9
[M]+ 419.03781 188.7
[M]- 419.03891 188.7
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