CID 5275079

705969-72-8

Structural Information

Molecular Formula
C20H14F3N5OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C20H14F3N5OS/c21-20(22,23)15-9-3-4-10-16(15)24-18(29)12-30-19-25-26-27-28(19)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,24,29)
InChIKey
JMRSAYHIEFYIDS-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.08713 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09441 196.0
[M+Na]+ 452.07635 206.6
[M-H]- 428.07985 198.7
[M+NH4]+ 447.12095 203.4
[M+K]+ 468.05029 197.9
[M+H-H2O]+ 412.08439 183.2
[M+HCOO]- 474.08533 207.2
[M+CH3COO]- 488.10098 204.1
[M+Na-2H]- 450.06180 198.9
[M]+ 429.08658 197.0
[M]- 429.08768 197.0
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.