CID 3070852

86927-76-6

Structural Information

Molecular Formula
C16H18N4O3
SMILES
CC1=C2C(=NN1)C(=O)N(C=N2)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C16H18N4O3/c1-10-14-15(19-18-10)16(21)20(9-17-14)7-6-11-4-5-12(22-2)13(8-11)23-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey
WHKLKOLMVGGEKS-UHFFFAOYSA-N
Compound name
6-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13788 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14516 173.9
[M+Na]+ 337.12710 185.8
[M-H]- 313.13060 176.4
[M+NH4]+ 332.17170 185.7
[M+K]+ 353.10104 180.1
[M+H-H2O]+ 297.13514 164.0
[M+HCOO]- 359.13608 193.1
[M+CH3COO]- 373.15173 205.2
[M+Na-2H]- 335.11255 177.7
[M]+ 314.13733 180.1
[M]- 314.13843 180.1
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.