CID 66288469

2803861-36-9

Structural Information

Molecular Formula
C5H8F3NS
SMILES
C1C(CN1)CSC(F)(F)F
InChI
InChI=1S/C5H8F3NS/c6-5(7,8)10-3-4-1-9-2-4/h4,9H,1-3H2
InChIKey
FQZXZVBEIJFZRF-UHFFFAOYSA-N
Compound name
3-(trifluoromethylsulfanylmethyl)azetidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

171.03296 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.04024 127.9
[M+Na]+ 194.02218 133.5
[M-H]- 170.02568 124.6
[M+NH4]+ 189.06678 140.1
[M+K]+ 209.99612 133.8
[M+H-H2O]+ 154.03022 114.5
[M+HCOO]- 216.03116 137.6
[M+CH3COO]- 230.04681 177.5
[M+Na-2H]- 192.00763 129.9
[M]+ 171.03241 131.1
[M]- 171.03351 131.1
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

patents stripe