CID 15726011

134965-85-8

Structural Information

Molecular Formula
C12H7ClN6
SMILES
C1=CNC2=C1C(=NC=N2)N3C=CC4=C3N=CN=C4Cl
InChI
InChI=1S/C12H7ClN6/c13-9-7-2-4-19(11(7)17-5-15-9)12-8-1-3-14-10(8)16-6-18-12/h1-6H,(H,14,16,18)
InChIKey
VKXBNSZBGQFCPE-UHFFFAOYSA-N
Compound name
4-chloro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.04208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04936 157.1
[M+Na]+ 293.03130 172.0
[M-H]- 269.03480 158.3
[M+NH4]+ 288.07590 171.2
[M+K]+ 309.00524 164.0
[M+H-H2O]+ 253.03934 146.6
[M+HCOO]- 315.04028 171.4
[M+CH3COO]- 329.05593 169.0
[M+Na-2H]- 291.01675 163.8
[M]+ 270.04153 161.6
[M]- 270.04263 161.6
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.