CID 629659

1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane

Structural Information

Molecular Formula
C5H4F7I
SMILES
C(CI)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2
InChIKey
NRVDKMYDLZBFEH-UHFFFAOYSA-N
Compound name
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

138
Patents

323.9246 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.93188 143.1
[M+Na]+ 346.91382 145.3
[M-H]- 322.91732 129.1
[M+NH4]+ 341.95842 156.7
[M+K]+ 362.88776 149.0
[M+H-H2O]+ 306.92186 130.7
[M+HCOO]- 368.92280 150.5
[M+CH3COO]- 382.93845 195.5
[M+Na-2H]- 344.89927 136.5
[M]+ 323.92405 131.2
[M]- 323.92515 131.3
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