CID 132353911

2137515-95-6

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄

SMILES

CC(C)(C)OC(=O)N1CC2=NC=NC=C2C1C(=O)O

InChI

InChI=1S/C12H15N3O4/c1-12(2,3)19-11(18)15-5-8-7(4-13-6-14-8)9(15)10(16)17/h4,6,9H,5H2,1-3H3,(H,16,17)

InChIKey

MISHHKREHNGBKS-UHFFFAOYSA-N

Compound name

6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 265.10626 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.113536	160.5
[M+Na]+	288.095478	168.5
[M-H]-	264.098984	160.2
[M+NH4]+	283.140083	175.4
[M+K]+	304.069418	166.9
[M+H-H2O]+	248.103520	153.6
[M+HCOO]-	310.104461	175.4
[M+CH3COO]-	324.120111	192.8
[M+Na-2H]-	286.080926	163.7
[M]+	265.10571142	162.4
[M]-	265.10680858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe