CID 493734

Schembl7700275

Structural Information

Molecular Formula
C14H12FN5O
SMILES
C1=CC(=CC=C1CN2C=C(C3=C(N=CN=C32)N)C(=O)N)F
InChI
InChI=1S/C14H12FN5O/c15-9-3-1-8(2-4-9)5-20-6-10(13(17)21)11-12(16)18-7-19-14(11)20/h1-4,6-7H,5H2,(H2,17,21)(H2,16,18,19)
InChIKey
CBSWHDVKPFBWQG-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

285.1026 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10988 162.8
[M+Na]+ 308.09182 173.7
[M-H]- 284.09532 165.9
[M+NH4]+ 303.13642 176.6
[M+K]+ 324.06576 167.7
[M+H-H2O]+ 268.09986 152.7
[M+HCOO]- 330.10080 184.4
[M+CH3COO]- 344.11645 174.2
[M+Na-2H]- 306.07727 166.8
[M]+ 285.10205 162.0
[M]- 285.10315 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

patents stripe