CID 3078685

122113-35-3

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H21N5O2/c1-21-16(24)11-13-12-19-18(20-17(13)21)23-9-7-22(8-10-23)14-3-5-15(25-2)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKey
HPLSSJSSANQXIA-UHFFFAOYSA-N
Compound name
2-[4-(4-methoxyphenyl)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

339.16953 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 184.9
[M+Na]+ 362.15875 192.8
[M-H]- 338.16225 188.6
[M+NH4]+ 357.20335 193.9
[M+K]+ 378.13269 186.7
[M+H-H2O]+ 322.16679 172.4
[M+HCOO]- 384.16773 197.5
[M+CH3COO]- 398.18338 193.3
[M+Na-2H]- 360.14420 184.8
[M]+ 339.16898 182.9
[M]- 339.17008 182.9
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

No patent data available for this compound.