CID 493721

Schembl7696350

Structural Information

Molecular Formula
C14H11ClN6
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)N)Cl
InChI
InChI=1S/C14H11ClN6/c15-9-3-1-8(2-4-9)6-21-13(18)10(5-16)11-12(17)19-7-20-14(11)21/h1-4,7H,6,18H2,(H2,17,19,20)
InChIKey
HMKMEWJIMUYRPM-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(4-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

298.07336 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08064 171.6
[M+Na]+ 321.06258 185.0
[M-H]- 297.06608 173.2
[M+NH4]+ 316.10718 183.8
[M+K]+ 337.03652 176.3
[M+H-H2O]+ 281.07062 155.7
[M+HCOO]- 343.07156 185.9
[M+CH3COO]- 357.08721 180.9
[M+Na-2H]- 319.04803 174.4
[M]+ 298.07281 167.8
[M]- 298.07391 167.8
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