CID 165363155

Cyclaniliprole metabolite (bcpba)

Structural Information

Molecular Formula
C13H8BrCl2NO2
SMILES
C1=CC=C(C(=C1)NC2=C(C=C(C=C2Br)Cl)C(=O)O)Cl
InChI
InChI=1S/C13H8BrCl2NO2/c14-9-6-7(15)5-8(13(18)19)12(9)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)
InChIKey
RCFYFMDMKILOLS-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-2-(2-chloroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.91156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.91884 164.3
[M+Na]+ 381.90078 177.6
[M-H]- 357.90428 172.2
[M+NH4]+ 376.94538 181.7
[M+K]+ 397.87472 162.5
[M+H-H2O]+ 341.90882 164.9
[M+HCOO]- 403.90976 176.3
[M+CH3COO]- 417.92541 207.1
[M+Na-2H]- 379.88623 168.7
[M]+ 358.91101 185.3
[M]- 358.91211 185.3
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.