CID 10019496

2,6-dichloro-4-(perfluoropropan-2-yl)aniline

Structural Information

Molecular Formula
C9H4Cl2F7N
SMILES
C1=C(C=C(C(=C1Cl)N)Cl)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9H4Cl2F7N/c10-4-1-3(2-5(11)6(4)19)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKey
NXWRKJGSRUCYEN-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

328.9609 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.96818 156.3
[M+Na]+ 351.95012 168.4
[M-H]- 327.95362 151.2
[M+NH4]+ 346.99472 171.6
[M+K]+ 367.92406 161.0
[M+H-H2O]+ 311.95816 147.3
[M+HCOO]- 373.95910 159.8
[M+CH3COO]- 387.97475 206.9
[M+Na-2H]- 349.93557 158.8
[M]+ 328.96035 148.6
[M]- 328.96145 148.6
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