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]+ 248.15059 158.7
[M+Na]+ 270.13253 165.4
[M-H]- 246.13603 159.4
[M+NH4]+ 265.17713 170.3
[M+K]+ 286.10647 163.9
[M+H-H2O]+ 230.14057 146.5
[M+HCOO]- 292.14151 170.5
[M+CH3COO]- 306.15716 167.5
[M+Na-2H]- 268.11798 160.4
[M]+ 247.14276 150.9
[M]- 247.14386 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.