CID 215335

35508-59-9

Structural Information

Molecular Formula
C16H11BrF3NO4
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)Br)OCC(=O)O)C(F)(F)F
InChI
InChI=1S/C16H11BrF3NO4/c17-10-4-5-13(25-8-14(22)23)12(7-10)15(24)21-11-3-1-2-9(6-11)16(18,19)20/h1-7H,8H2,(H,21,24)(H,22,23)
InChIKey
GPPQNUYNLQIZDV-UHFFFAOYSA-N
Compound name
2-[4-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.98236 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98964 186.1
[M+Na]+ 439.97158 195.6
[M-H]- 415.97508 190.0
[M+NH4]+ 435.01618 198.8
[M+K]+ 455.94552 183.3
[M+H-H2O]+ 399.97962 181.5
[M+HCOO]- 461.98056 201.0
[M+CH3COO]- 475.99621 217.6
[M+Na-2H]- 437.95703 187.9
[M]+ 416.98181 201.7
[M]- 416.98291 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.