CID 12040579

40161-59-9

Structural Information

Molecular Formula
C9H4F7I
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)F)I
InChI
InChI=1S/C9H4F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4H
InChIKey
BQLMQSIVUSOLBF-UHFFFAOYSA-N
Compound name
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-iodobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

371.9246 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.93188 153.5
[M+Na]+ 394.91382 156.4
[M-H]- 370.91732 142.4
[M+NH4]+ 389.95842 165.4
[M+K]+ 410.88776 158.4
[M+H-H2O]+ 354.92186 139.8
[M+HCOO]- 416.92280 161.1
[M+CH3COO]- 430.93845 203.1
[M+Na-2H]- 392.89927 147.0
[M]+ 371.92405 141.4
[M]- 371.92515 141.4
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