CID 510422

Chembl171253

Structural Information

Molecular Formula
C15H13N5
SMILES
CC1=CC=CC=C1CN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C15H13N5/c1-10-4-2-3-5-11(10)7-20-8-12(6-16)13-14(17)18-9-19-15(13)20/h2-5,8-9H,7H2,1H3,(H2,17,18,19)
InChIKey
NVAXIZAAVFRZQK-UHFFFAOYSA-N
Compound name
4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

263.1171 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12438 162.8
[M+Na]+ 286.10632 175.3
[M-H]- 262.10982 164.7
[M+NH4]+ 281.15092 175.9
[M+K]+ 302.08026 167.7
[M+H-H2O]+ 246.11436 146.4
[M+HCOO]- 308.11530 180.9
[M+CH3COO]- 322.13095 172.9
[M+Na-2H]- 284.09177 167.0
[M]+ 263.11655 158.6
[M]- 263.11765 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe