CID 493716

Schembl7700864

Structural Information

Molecular Formula
C14H10FN5
SMILES
C1=CC(=CC=C1CN2C=C(C3=C(N=CN=C32)N)C#N)F
InChI
InChI=1S/C14H10FN5/c15-11-3-1-9(2-4-11)6-20-7-10(5-16)12-13(17)18-8-19-14(12)20/h1-4,7-8H,6H2,(H2,17,18,19)
InChIKey
WVRDCKUYRZLNFY-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

267.092 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09928 159.4
[M+Na]+ 290.08122 172.2
[M-H]- 266.08472 160.1
[M+NH4]+ 285.12582 172.2
[M+K]+ 306.05516 164.4
[M+H-H2O]+ 250.08926 142.2
[M+HCOO]- 312.09020 176.8
[M+CH3COO]- 326.10585 169.3
[M+Na-2H]- 288.06667 163.6
[M]+ 267.09145 154.0
[M]- 267.09255 154.0
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