CID 215299

Brn 1186705

Structural Information

Molecular Formula
C16H11BrF3N5O2
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)Br)OCC3=NNN=N3)C(F)(F)F
InChI
InChI=1S/C16H11BrF3N5O2/c17-10-4-5-13(27-8-14-22-24-25-23-14)12(7-10)15(26)21-11-3-1-2-9(6-11)16(18,19)20/h1-7H,8H2,(H,21,26)(H,22,23,24,25)
InChIKey
MJBUCQXIYJYLCP-UHFFFAOYSA-N
Compound name
5-bromo-2-(2H-tetrazol-5-ylmethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.00482 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.01210 189.1
[M+Na]+ 463.99404 200.0
[M-H]- 439.99754 192.2
[M+NH4]+ 459.03864 197.8
[M+K]+ 479.96798 186.0
[M+H-H2O]+ 424.00208 183.1
[M+HCOO]- 486.00302 202.0
[M+CH3COO]- 500.01867 219.7
[M+Na-2H]- 461.97949 192.9
[M]+ 441.00427 204.2
[M]- 441.00537 204.2
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.