CID 212272

Brn 1186704

Structural Information

Molecular Formula
C16H11ClF3N5O2
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)Cl)OCC3=NNN=N3)C(F)(F)F
InChI
InChI=1S/C16H11ClF3N5O2/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
JPBPYGGSQJTLRK-UHFFFAOYSA-N
Compound name
5-chloro-2-(2H-tetrazol-5-ylmethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.05533 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06261 183.9
[M+Na]+ 420.04455 193.1
[M-H]- 396.04805 184.0
[M+NH4]+ 415.08915 190.8
[M+K]+ 436.01849 185.3
[M+H-H2O]+ 380.05259 170.6
[M+HCOO]- 442.05353 193.9
[M+CH3COO]- 456.06918 215.6
[M+Na-2H]- 418.03000 186.4
[M]+ 397.05478 182.4
[M]- 397.05588 182.4
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.