CID 6476968

4,6-diamino-7-[(e)-cinnamyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H14N6
SMILES
C1=CC=C(C=C1)/C=C/CN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C16H14N6/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/h1-7,10H,8,19H2,(H2,18,20,21)/b7-4+
InChIKey
BBEZNRCFMQXPCF-QPJJXVBHSA-N
Compound name
4,6-diamino-7-[(E)-3-phenylprop-2-enyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.128 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13528 171.7
[M+Na]+ 313.11722 183.1
[M-H]- 289.12072 173.0
[M+NH4]+ 308.16182 183.2
[M+K]+ 329.09116 174.8
[M+H-H2O]+ 273.12526 154.9
[M+HCOO]- 335.12620 189.9
[M+CH3COO]- 349.14185 180.5
[M+Na-2H]- 311.10267 174.9
[M]+ 290.12745 165.6
[M]- 290.12855 165.6
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

No patent data available for this compound.