CID 1475476

7-benzyl-4-chloro-5,6-dimethyl-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C15H14ClN3
SMILES
CC1=C(N(C2=C1C(=NC=N2)Cl)CC3=CC=CC=C3)C
InChI
InChI=1S/C15H14ClN3/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3
InChIKey
OWTBZRBZLBQVFN-UHFFFAOYSA-N
Compound name
7-benzyl-4-chloro-5,6-dimethylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

31
Patents

271.08762 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09490 161.5
[M+Na]+ 294.07684 174.6
[M-H]- 270.08034 166.0
[M+NH4]+ 289.12144 178.2
[M+K]+ 310.05078 167.4
[M+H-H2O]+ 254.08488 152.5
[M+HCOO]- 316.08582 178.7
[M+CH3COO]- 330.10147 174.3
[M+Na-2H]- 292.06229 166.5
[M]+ 271.08707 166.9
[M]- 271.08817 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe