CID 165932810

3-(3-{[(tert-butoxy)carbonyl]amino}phenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C14H15NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#CC(=O)O
InChI
InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-6,9H,1-3H3,(H,15,18)(H,16,17)
InChIKey
RKJQPKADKCKSCN-UHFFFAOYSA-N
Compound name
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1001 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 166.0
[M+Na]+ 284.08932 174.0
[M-H]- 260.09282 166.8
[M+NH4]+ 279.13392 179.9
[M+K]+ 300.06326 171.0
[M+H-H2O]+ 244.09736 154.0
[M+HCOO]- 306.09830 180.6
[M+CH3COO]- 320.11395 200.3
[M+Na-2H]- 282.07477 167.6
[M]+ 261.09955 161.2
[M]- 261.10065 161.2
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.