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]+ 293.150926 170.6
[M+Na]+ 315.132868 181.6
[M-H]- 291.136374 171.8
[M+NH4]+ 310.177473 182.0
[M+K]+ 331.106808 173.9
[M+H-H2O]+ 275.140910 153.8
[M+HCOO]- 337.141851 188.6
[M+CH3COO]- 351.157501 179.4
[M+Na-2H]- 313.118316 173.9
[M]+ 292.14310142 165.2
[M]- 292.14419858 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