CID 21835426

170097-87-7

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C)(C)OC(=O)NCC1=NC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-7-9-5-4-8(6-13-9)10(15)16/h4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
HPTSHEHNJRDROJ-UHFFFAOYSA-N
Compound name
6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

252.11101 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.8
[M+Na]+ 275.10023 162.9
[M-H]- 251.10373 157.8
[M+NH4]+ 270.14483 171.6
[M+K]+ 291.07417 161.8
[M+H-H2O]+ 235.10827 150.0
[M+HCOO]- 297.10921 176.3
[M+CH3COO]- 311.12486 193.1
[M+Na-2H]- 273.08568 161.1
[M]+ 252.11046 158.4
[M]- 252.11156 158.4
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