CID 57416867

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

Structural Information

Molecular Formula
C13H9ClIN3
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2N=CN=C3Cl)I
InChI
InChI=1S/C13H9ClIN3/c14-12-11-10(15)7-18(13(11)17-8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKey
NWGKGMFQFVMROS-UHFFFAOYSA-N
Compound name
7-benzyl-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

368.95297 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.96025 153.3
[M+Na]+ 391.94219 158.8
[M-H]- 367.94569 150.2
[M+NH4]+ 386.98679 165.2
[M+K]+ 407.91613 157.9
[M+H-H2O]+ 351.95023 141.0
[M+HCOO]- 413.95117 166.4
[M+CH3COO]- 427.96682 162.2
[M+Na-2H]- 389.92764 149.1
[M]+ 368.95242 154.9
[M]- 368.95352 154.9
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