CID 3159376

5-[(tert-butoxy)carbonyl]-3h,4h,5h,6h,7h-imidazo[4,5-c]pyridine-6-carboxylic acid

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)N1CC2=C(CC1C(=O)O)N=CN2
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-8-7(13-6-14-8)4-9(15)10(16)17/h6,9H,4-5H2,1-3H3,(H,13,14)(H,16,17)
InChIKey
YGCXTGCCLCADLQ-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

267.12192 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 162.6
[M+Na]+ 290.11114 169.2
[M-H]- 266.11464 160.5
[M+NH4]+ 285.15574 176.6
[M+K]+ 306.08508 167.0
[M+H-H2O]+ 250.11918 156.0
[M+HCOO]- 312.12012 174.5
[M+CH3COO]- 326.13577 190.9
[M+Na-2H]- 288.09659 164.3
[M]+ 267.12137 161.3
[M]- 267.12247 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.