CID 163333351

2460755-21-7

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CC(C)(C)OC(=O)NCC#CC1=CC(=CN=C1)C(=O)O
InChI
InChI=1S/C14H16N2O4/c1-14(2,3)20-13(19)16-6-4-5-10-7-11(12(17)18)9-15-8-10/h7-9H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
IXYRFZNHEMNSOO-UHFFFAOYSA-N
Compound name
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.111 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11828 168.0
[M+Na]+ 299.10022 175.4
[M-H]- 275.10372 167.1
[M+NH4]+ 294.14482 179.9
[M+K]+ 315.07416 172.7
[M+H-H2O]+ 259.10826 154.8
[M+HCOO]- 321.10920 181.2
[M+CH3COO]- 335.12485 202.7
[M+Na-2H]- 297.08567 169.7
[M]+ 276.11045 163.4
[M]- 276.11155 163.4
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

No patent data available for this compound.