CID 3078642

6h-pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(hexahydro-1h-1,4-diazepin-1-yl)-7-methyl-

Structural Information

Molecular Formula
C12H17N5O
SMILES
CN1C(=O)CC2=CN=C(N=C21)N3CCCNCC3
InChI
InChI=1S/C12H17N5O/c1-16-10(18)7-9-8-14-12(15-11(9)16)17-5-2-3-13-4-6-17/h8,13H,2-7H2,1H3
InChIKey
UMIYWYGYSNIOBZ-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-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

247.14331 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.150586 158.7
[M+Na]+ 270.132528 165.4
[M-H]- 246.136034 159.4
[M+NH4]+ 265.177133 170.3
[M+K]+ 286.106468 163.9
[M+H-H2O]+ 230.140570 146.5
[M+HCOO]- 292.141511 170.5
[M+CH3COO]- 306.157161 167.5
[M+Na-2H]- 268.117976 160.4
[M]+ 247.14276142 150.9
[M]- 247.14385858 150.9
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.