CID 3507581

329778-24-7

Structural Information

Molecular Formula
C12H9F6N5OS
SMILES
CN1C(=NN=N1)SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H9F6N5OS/c1-23-10(20-21-22-23)25-5-9(24)19-8-3-6(11(13,14)15)2-7(4-8)12(16,17)18/h2-4H,5H2,1H3,(H,19,24)
InChIKey
AJLYYGPRIJWVLY-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.0432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05048 178.1
[M+Na]+ 408.03242 188.7
[M-H]- 384.03592 173.2
[M+NH4]+ 403.07702 186.8
[M+K]+ 424.00636 182.5
[M+H-H2O]+ 368.04046 164.7
[M+HCOO]- 430.04140 184.6
[M+CH3COO]- 444.05705 216.1
[M+Na-2H]- 406.01787 177.6
[M]+ 385.04265 174.1
[M]- 385.04375 174.1
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.