CID 15404608

121451-05-6

Structural Information

Molecular Formula
C9H4Cl2F7NO
SMILES
C1=C(C(=C(C(=C1Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F)N
InChI
InChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2
InChIKey
IESKMXZVWJJXPA-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

344.9558 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.96308 157.3
[M+Na]+ 367.94502 169.5
[M-H]- 343.94852 152.2
[M+NH4]+ 362.98962 172.0
[M+K]+ 383.91896 162.7
[M+H-H2O]+ 327.95306 148.2
[M+HCOO]- 389.95400 161.7
[M+CH3COO]- 403.96965 210.9
[M+Na-2H]- 365.93047 157.4
[M]+ 344.95525 151.6
[M]- 344.95635 151.6
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