CID 18442822

365996-86-7

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂S

SMILES

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

InChI

InChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-8-5-13-10(18-4)14-9(8)7-15/h5H,6-7H2,1-4H3

InChIKey

WYPNWMDBICFBAM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 267.10416 Da
Monoisotopic Mass: 1.3
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]+	268.111436	163.3
[M+Na]+	290.093378	172.5
[M-H]-	266.096884	164.3
[M+NH4]+	285.137983	179.9
[M+K]+	306.067318	170.0
[M+H-H2O]+	250.101420	156.6
[M+HCOO]-	312.102361	175.3
[M+CH3COO]-	326.118011	194.7
[M+Na-2H]-	288.078826	164.7
[M]+	267.10361142	168.0
[M]-	267.10470858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe