CID 90271319

1618083-75-2

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)N=CC(=C2)C(=O)O
InChI
InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-6-9-4-8(11(16)17)5-14-10(9)7-15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKey
BGBMHRVSQDVQGM-UHFFFAOYSA-N
Compound name
6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

264.111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 160.3
[M+Na]+ 287.100218 167.9
[M-H]- 263.103724 161.1
[M+NH4]+ 282.144823 176.6
[M+K]+ 303.074158 166.2
[M+H-H2O]+ 247.108260 154.0
[M+HCOO]- 309.109201 176.2
[M+CH3COO]- 323.124851 192.9
[M+Na-2H]- 285.085666 163.0
[M]+ 264.11045142 162.1
[M]- 264.11154858 162.1
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