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

137
Patents

267.10416 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 163.3
[M+Na]+ 290.09338 172.5
[M-H]- 266.09688 164.3
[M+NH4]+ 285.13798 179.9
[M+K]+ 306.06732 170.0
[M+H-H2O]+ 250.10142 156.6
[M+HCOO]- 312.10236 175.3
[M+CH3COO]- 326.11801 194.7
[M+Na-2H]- 288.07883 164.7
[M]+ 267.10361 168.0
[M]- 267.10471 168.0
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