CID 18442821

365996-87-8

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₄S

SMILES

CC(C)(C)OC(=O)N1CC2=CN=C(N=C2C1)S(=O)(=O)C

InChI

InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3

InChIKey

OWHKZXFLURWFDL-UHFFFAOYSA-N

Compound name

tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 299.09396 Da
Monoisotopic Mass: 0.1
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]+	300.101236	169.7
[M+Na]+	322.083178	179.1
[M-H]-	298.086684	171.0
[M+NH4]+	317.127783	184.7
[M+K]+	338.057118	177.0
[M+H-H2O]+	282.091220	163.7
[M+HCOO]-	344.092161	180.7
[M+CH3COO]-	358.107811	197.8
[M+Na-2H]-	320.068626	172.7
[M]+	299.09341142	175.2
[M]-	299.09450858	175.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe