CID 135565085

Acetil acid

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C
InChI
InChI=1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)
InChIKey
UUNWDXYDLDBMRV-UHFFFAOYSA-N
Compound name
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

356.14847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15575 185.0
[M+Na]+ 379.13769 196.2
[M-H]- 355.14119 186.5
[M+NH4]+ 374.18229 194.5
[M+K]+ 395.11163 190.0
[M+H-H2O]+ 339.14573 175.6
[M+HCOO]- 401.14667 201.5
[M+CH3COO]- 415.16232 212.5
[M+Na-2H]- 377.12314 185.8
[M]+ 356.14792 190.7
[M]- 356.14902 190.7
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

patents stripe