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]+ 268.129196 162.6
[M+Na]+ 290.111138 169.2
[M-H]- 266.114644 160.5
[M+NH4]+ 285.155743 176.6
[M+K]+ 306.085078 167.0
[M+H-H2O]+ 250.119180 156.0
[M+HCOO]- 312.120121 174.5
[M+CH3COO]- 326.135771 190.9
[M+Na-2H]- 288.096586 164.3
[M]+ 267.12137142 161.3
[M]- 267.12246858 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.