CID 17750543

62584-25-2

Structural Information

Molecular Formula
C8H4ClF3N2
SMILES
C1=C(C=C(C(=C1C(F)(F)F)N)Cl)C#N
InChI
InChI=1S/C8H4ClF3N2/c9-6-2-4(3-13)1-5(7(6)14)8(10,11)12/h1-2H,14H2
InChIKey
YSBUJICJITXTSW-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.00151 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.00879 140.0
[M+Na]+ 242.99073 152.5
[M-H]- 218.99423 139.9
[M+NH4]+ 238.03533 157.4
[M+K]+ 258.96467 147.4
[M+H-H2O]+ 202.99877 127.2
[M+HCOO]- 264.99971 153.2
[M+CH3COO]- 279.01536 200.3
[M+Na-2H]- 240.97618 143.8
[M]+ 220.00096 132.0
[M]- 220.00206 132.0
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