CID 1274381

329929-31-9

Structural Information

Molecular Formula
C17H11F6N5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H11F6N5OS/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)24-14(29)9-30-15-25-26-27-28(15)13-4-2-1-3-5-13/h1-8H,9H2,(H,24,29)
InChIKey
QRRJHSVGAHTHAR-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.05884 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06612 194.7
[M+Na]+ 470.04806 204.6
[M-H]- 446.05156 192.7
[M+NH4]+ 465.09266 200.4
[M+K]+ 486.02200 196.4
[M+H-H2O]+ 430.05610 179.9
[M+HCOO]- 492.05704 201.0
[M+CH3COO]- 506.07269 226.4
[M+Na-2H]- 468.03351 194.4
[M]+ 447.05829 190.3
[M]- 447.05939 190.3
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.