CID 57787

Nsc664951

Structural Information

Molecular Formula
C9H11F3S
SMILES
CC12CCCCC1=C(C(S2)(F)F)F
InChI
InChI=1S/C9H11F3S/c1-8-5-3-2-4-6(8)7(10)9(11,12)13-8/h2-5H2,1H3
InChIKey
XUQQKAFRTLETGP-UHFFFAOYSA-N
Compound name
2,2,3-trifluoro-7a-methyl-4,5,6,7-tetrahydro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05336 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06064 136.6
[M+Na]+ 231.04258 146.4
[M-H]- 207.04608 137.4
[M+NH4]+ 226.08718 163.1
[M+K]+ 247.01652 143.0
[M+H-H2O]+ 191.05062 130.6
[M+HCOO]- 253.05156 149.1
[M+CH3COO]- 267.06721 183.5
[M+Na-2H]- 229.02803 139.1
[M]+ 208.05281 132.5
[M]- 208.05391 132.5
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.