CID 493753

Schembl7699602

Structural Information

Molecular Formula
C16H15N5
SMILES
C1=CC=C(C=C1)CCCN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C16H15N5/c17-9-13-10-21(16-14(13)15(18)19-11-20-16)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-8H2,(H2,18,19,20)
InChIKey
USEBQEGWQSBYJL-UHFFFAOYSA-N
Compound name
4-amino-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

277.13275 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14003 165.7
[M+Na]+ 300.12197 177.0
[M-H]- 276.12547 167.0
[M+NH4]+ 295.16657 177.9
[M+K]+ 316.09591 169.0
[M+H-H2O]+ 260.13001 148.7
[M+HCOO]- 322.13095 183.4
[M+CH3COO]- 336.14660 175.0
[M+Na-2H]- 298.10742 170.1
[M]+ 277.13220 161.4
[M]- 277.13330 161.4
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