CID 58297532

Dtxsid40896368

Structural Information

Molecular Formula
C10H4F10IN
SMILES
C1=C(C=C(C(=C1C(F)(F)F)N)I)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C10H4F10IN/c11-7(9(15,16)17,10(18,19)20)3-1-4(8(12,13)14)6(22)5(21)2-3/h1-2H,22H2
InChIKey
WDSUIXLBAVGUFE-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

112
Patents

454.92288 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.93016 172.9
[M+Na]+ 477.91210 176.9
[M-H]- 453.91560 158.9
[M+NH4]+ 472.95670 181.3
[M+K]+ 493.88604 177.6
[M+H-H2O]+ 437.92014 157.1
[M+HCOO]- 499.92108 175.9
[M+CH3COO]- 513.93673 219.9
[M+Na-2H]- 475.89755 163.3
[M]+ 454.92233 155.4
[M]- 454.92343 155.4
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