CID 45480517

1083057-14-0

Structural Information

Molecular Formula
C17H20N2O2
SMILES
CC1=C(N=C(C=C1)N)C2=CC(=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)
InChIKey
RZGNTHQZYZRDDB-UHFFFAOYSA-N
Compound name
tert-butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

284.15247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.15975 168.5
[M+Na]+ 307.14169 176.3
[M-H]- 283.14519 174.0
[M+NH4]+ 302.18629 182.9
[M+K]+ 323.11563 172.7
[M+H-H2O]+ 267.14973 160.5
[M+HCOO]- 329.15067 189.1
[M+CH3COO]- 343.16632 204.6
[M+Na-2H]- 305.12714 171.9
[M]+ 284.15192 169.6
[M]- 284.15302 169.6
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

patents stripe