CID 3039582

50823-97-7

Structural Information

Molecular Formula
C12H11ClF2N4O
SMILES
C1=CC(=CC=C1CC2=CN=C(N=C2N)N)OC(F)(F)Cl
InChI
InChI=1S/C12H11ClF2N4O/c13-12(14,15)20-9-3-1-7(2-4-9)5-8-6-18-11(17)19-10(8)16/h1-4,6H,5H2,(H4,16,17,18,19)
InChIKey
DSRVROMTLLCJAT-UHFFFAOYSA-N
Compound name
5-[[4-[chloro(difluoro)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06624 163.9
[M+Na]+ 323.04818 173.6
[M-H]- 299.05168 164.9
[M+NH4]+ 318.09278 176.3
[M+K]+ 339.02212 167.3
[M+H-H2O]+ 283.05622 153.9
[M+HCOO]- 345.05716 178.9
[M+CH3COO]- 359.07281 205.1
[M+Na-2H]- 321.03363 168.8
[M]+ 300.05841 162.0
[M]- 300.05951 162.0
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

No patent data available for this compound.