CID 70993773

1174020-37-1

Structural Information

Molecular Formula
C12H17N3O2
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)N=C(C=C2)N
InChI
InChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-6-8-4-5-10(13)14-9(8)7-15/h4-5H,6-7H2,1-3H3,(H2,13,14)
InChIKey
BWWYRVXNTUECLN-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

235.13208 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 155.5
[M+Na]+ 258.12130 163.4
[M-H]- 234.12480 157.2
[M+NH4]+ 253.16590 173.4
[M+K]+ 274.09524 161.2
[M+H-H2O]+ 218.12934 148.7
[M+HCOO]- 280.13028 174.1
[M+CH3COO]- 294.14593 192.4
[M+Na-2H]- 256.10675 159.4
[M]+ 235.13153 155.5
[M]- 235.13263 155.5
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