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]+ 278.140026 165.7
[M+Na]+ 300.121968 177.0
[M-H]- 276.125474 167.0
[M+NH4]+ 295.166573 177.9
[M+K]+ 316.095908 169.0
[M+H-H2O]+ 260.130010 148.7
[M+HCOO]- 322.130951 183.4
[M+CH3COO]- 336.146601 175.0
[M+Na-2H]- 298.107416 170.1
[M]+ 277.13220142 161.4
[M]- 277.13329858 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