CID 57780902

872510-82-2

Structural Information

Molecular Formula
C11H7ClF3N3
SMILES
C1=CC(=CC(=C1)NC2=CC(=NC=N2)Cl)C(F)(F)F
InChI
InChI=1S/C11H7ClF3N3/c12-9-5-10(17-6-16-9)18-8-3-1-2-7(4-8)11(13,14)15/h1-6H,(H,16,17,18)
InChIKey
PWQVXSLCVWMYTA-UHFFFAOYSA-N
Compound name
6-chloro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

273.02805 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.03533 153.8
[M+Na]+ 296.01727 164.1
[M-H]- 272.02077 154.1
[M+NH4]+ 291.06187 167.9
[M+K]+ 311.99121 157.6
[M+H-H2O]+ 256.02531 143.1
[M+HCOO]- 318.02625 168.0
[M+CH3COO]- 332.04190 197.1
[M+Na-2H]- 294.00272 160.9
[M]+ 273.02750 151.1
[M]- 273.02860 151.1
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