CID 15955013

Schembl6268714

Structural Information

Molecular Formula
C18H12ClF2N5O
SMILES
COC1=C(C=C(C=C1)Cl)NC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C18H12ClF2N5O/c1-27-16-5-2-10(19)6-14(16)25-17-12-8-24-26(18(12)23-9-22-17)15-4-3-11(20)7-13(15)21/h2-9H,1H3,(H,22,23,25)
InChIKey
YAUFEPGFHOALNE-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methoxyphenyl)-1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.06985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07713 187.0
[M+Na]+ 410.05907 200.6
[M-H]- 386.06257 191.3
[M+NH4]+ 405.10367 196.8
[M+K]+ 426.03301 191.5
[M+H-H2O]+ 370.06711 173.7
[M+HCOO]- 432.06805 201.9
[M+CH3COO]- 446.08370 197.2
[M+Na-2H]- 408.04452 190.7
[M]+ 387.06930 191.2
[M]- 387.07040 191.2
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