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

258
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 133.4
[M+Na]+ 200.99384 147.3
[M-H]- 176.99734 132.0
[M+NH4]+ 196.03844 150.4
[M+K]+ 216.96778 140.8
[M+H-H2O]+ 161.00188 119.3
[M+HCOO]- 223.00282 146.9
[M+CH3COO]- 237.01847 145.2
[M+Na-2H]- 198.97929 140.6
[M]+ 178.00407 130.0
[M]- 178.00517 130.0
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