CID 3012982

Chembl83984

Structural Information

Molecular Formula
C17H13BrF3NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)Br)C(=O)N(CC(=O)O)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C17H13BrF3NO6/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
RLHJTRYGFUABEK-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

462.98782 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.99510 193.9
[M+Na]+ 485.97704 203.6
[M-H]- 461.98054 197.0
[M+NH4]+ 481.02164 206.6
[M+K]+ 501.95098 193.9
[M+H-H2O]+ 445.98508 189.6
[M+HCOO]- 507.98602 206.9
[M+CH3COO]- 522.00167 229.3
[M+Na-2H]- 483.96249 194.2
[M]+ 462.98727 213.7
[M]- 462.98837 213.7
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