CID 3012988

Chembl182728

Structural Information

Molecular Formula
C19H13BrF3NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)Br)C(=O)N(CC(=O)O)C(=O)OCC#C)C(F)(F)F
InChI
InChI=1S/C19H13BrF3NO6/c1-3-8-30-18(28)24(9-14(25)26)17(27)15-10-5-7-13(29-2)16(19(21,22)23)11(10)4-6-12(15)20/h1,4-7H,8-9H2,2H3,(H,25,26)
InChIKey
PNRNRHPUOKENCX-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-prop-2-ynoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.98782 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.99510 200.3
[M+Na]+ 509.97704 211.4
[M-H]- 485.98054 200.1
[M+NH4]+ 505.02164 210.3
[M+K]+ 525.95098 199.6
[M+H-H2O]+ 469.98508 190.2
[M+HCOO]- 531.98602 210.2
[M+CH3COO]- 546.00167 235.7
[M+Na-2H]- 507.96249 198.5
[M]+ 486.98727 212.4
[M]- 486.98837 212.4
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.