CID 29070456

2-{[1-(2,2,2-trifluoroethyl)-1h-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C5H5F3N4O2S
SMILES
C(C(=O)O)SC1=NN=NN1CC(F)(F)F
InChI
InChI=1S/C5H5F3N4O2S/c6-5(7,8)2-12-4(9-10-11-12)15-1-3(13)14/h1-2H2,(H,13,14)
InChIKey
QLBMSNXJPBADAI-UHFFFAOYSA-N
Compound name
2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.00853 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01581 144.0
[M+Na]+ 264.99775 154.3
[M-H]- 241.00125 138.0
[M+NH4]+ 260.04235 157.9
[M+K]+ 280.97169 151.3
[M+H-H2O]+ 225.00579 134.4
[M+HCOO]- 287.00673 153.7
[M+CH3COO]- 301.02238 184.8
[M+Na-2H]- 262.98320 145.0
[M]+ 242.00798 143.5
[M]- 242.00908 143.5
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.