CID 22484542

4-chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C7H3ClN4
SMILES
C1=C(C2=C(N1)N=CN=C2Cl)C#N
InChI
InChI=1S/C7H3ClN4/c8-6-5-4(1-9)2-10-7(5)12-3-11-6/h2-3H,(H,10,11,12)
InChIKey
NEWCOPCSNFUQQY-UHFFFAOYSA-N
Compound name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

251
Patents

178.00462 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01190 134.3
[M+Na]+ 200.99384 148.6
[M+NH4]+ 196.03844 139.3
[M+K]+ 216.96778 140.3
[M-H]- 176.99734 127.7
[M+Na-2H]- 198.97929 138.7
[M]+ 178.00407 133.9
[M]- 178.00517 133.9
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