CID 3078683

122113-34-2

Structural Information

Molecular Formula
C17H18ClN5O
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H18ClN5O/c1-21-15(24)10-12-11-19-17(20-16(12)21)23-8-6-22(7-9-23)14-4-2-13(18)3-5-14/h2-5,11H,6-10H2,1H3
InChIKey
ZJARULDSMQSNKM-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)piperazin-1-yl]-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.12 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12728 184.1
[M+Na]+ 366.10922 193.1
[M-H]- 342.11272 187.4
[M+NH4]+ 361.15382 193.7
[M+K]+ 382.08316 185.5
[M+H-H2O]+ 326.11726 171.5
[M+HCOO]- 388.11820 191.9
[M+CH3COO]- 402.13385 192.4
[M+Na-2H]- 364.09467 183.7
[M]+ 343.11945 182.2
[M]- 343.12055 182.2
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.