CID 129764

122670-49-9

Structural Information

Molecular Formula
C17H13F4NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)F)C(=O)N(CC(=O)O)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C17H13F4NO6/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
WHJWOQBDTIOZCC-UHFFFAOYSA-N
Compound name
2-[[2-fluoro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

403.0679 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07518 183.7
[M+Na]+ 426.05712 191.6
[M-H]- 402.06062 183.4
[M+NH4]+ 421.10172 195.2
[M+K]+ 442.03106 190.3
[M+H-H2O]+ 386.06516 173.4
[M+HCOO]- 448.06610 198.2
[M+CH3COO]- 462.08175 225.0
[M+Na-2H]- 424.04257 183.1
[M]+ 403.06735 184.6
[M]- 403.06845 184.6
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