CID 493755

Schembl7698547

Structural Information

Molecular Formula
C16H16N6
SMILES
C1=CC=C(C=C1)CCCN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C16H16N6/c17-9-12-13-14(18)20-10-21-16(13)22(15(12)19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-8,19H2,(H2,18,20,21)
InChIKey
XANYBAWSZDXNOA-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

292.14365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15093 170.6
[M+Na]+ 315.13287 181.6
[M-H]- 291.13637 171.8
[M+NH4]+ 310.17747 182.0
[M+K]+ 331.10681 173.9
[M+H-H2O]+ 275.14091 153.8
[M+HCOO]- 337.14185 188.6
[M+CH3COO]- 351.15750 179.4
[M+Na-2H]- 313.11832 173.9
[M]+ 292.14310 165.2
[M]- 292.14420 165.2
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