CID 493717

Schembl7700930

Structural Information

Molecular Formula
C14H10ClN5
SMILES
C1=CC(=CC=C1CN2C=C(C3=C(N=CN=C32)N)C#N)Cl
InChI
InChI=1S/C14H10ClN5/c15-11-3-1-9(2-4-11)6-20-7-10(5-16)12-13(17)18-8-19-14(12)20/h1-4,7-8H,6H2,(H2,17,18,19)
InChIKey
YDNUXLGWJLLWFP-UHFFFAOYSA-N
Compound name
4-amino-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

283.06247 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06975 165.8
[M+Na]+ 306.05169 179.5
[M-H]- 282.05519 167.5
[M+NH4]+ 301.09629 178.9
[M+K]+ 322.02563 170.5
[M+H-H2O]+ 266.05973 149.7
[M+HCOO]- 328.06067 179.8
[M+CH3COO]- 342.07632 175.7
[M+Na-2H]- 304.03714 169.8
[M]+ 283.06192 163.1
[M]- 283.06302 163.1
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