CID 67899

1,1,1-trifluoropropane

Structural Information

Molecular Formula
C3H5F3
SMILES
CCC(F)(F)F
InChI
InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3
InChIKey
KDWQLICBSFIDRM-UHFFFAOYSA-N
Compound name
1,1,1-trifluoropropane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

67099
Patents

98.03433 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.041606 111.8
[M+Na]+ 121.02355 120.9
[M-H]- 97.027054 108.8
[M+NH4]+ 116.06815 135.3
[M+K]+ 136.99749 120.8
[M+H-H2O]+ 81.031590 106.0
[M+HCOO]- 143.03253 131.9
[M+CH3COO]- 157.04818 166.3
[M+Na-2H]- 119.00900 119.5
[M]+ 98.033781 107.6
[M]- 98.034879 107.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe