CID 12054404

346575-66-4

Structural Information

Molecular Formula
C18H9F7INO2
SMILES
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)N2C(=O)C3=C(C2=O)C(=CC=C3)I
InChI
InChI=1S/C18H9F7INO2/c1-8-7-9(16(19,17(20,21)22)18(23,24)25)5-6-12(8)27-14(28)10-3-2-4-11(26)13(10)15(27)29/h2-7H,1H3
InChIKey
RQHAMRNZYANQPH-UHFFFAOYSA-N
Compound name
2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodoisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

530.9566 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.96388 191.5
[M+Na]+ 553.94582 196.6
[M-H]- 529.94932 183.5
[M+NH4]+ 548.99042 199.1
[M+K]+ 569.91976 195.7
[M+H-H2O]+ 513.95386 176.3
[M+HCOO]- 575.95480 196.1
[M+CH3COO]- 589.97045 231.6
[M+Na-2H]- 551.93127 181.0
[M]+ 530.95605 182.3
[M]- 530.95715 182.3
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