CID 493720

Schembl7700326

Structural Information

Molecular Formula
C14H11FN6
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)N)F
InChI
InChI=1S/C14H11FN6/c15-9-3-1-8(2-4-9)6-21-13(18)10(5-16)11-12(17)19-7-20-14(11)21/h1-4,7H,6,18H2,(H2,17,19,20)
InChIKey
MBERWTPJPVXIDZ-UHFFFAOYSA-N
Compound name
4,6-diamino-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

282.10294 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11022 164.7
[M+Na]+ 305.09216 177.3
[M-H]- 281.09566 165.3
[M+NH4]+ 300.13676 176.6
[M+K]+ 321.06610 169.7
[M+H-H2O]+ 265.10020 147.6
[M+HCOO]- 327.10114 182.4
[M+CH3COO]- 341.11679 174.1
[M+Na-2H]- 303.07761 167.8
[M]+ 282.10239 158.2
[M]- 282.10349 158.2
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