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]+ 262.107376 166.0
[M+Na]+ 284.089318 174.0
[M-H]- 260.092824 166.8
[M+NH4]+ 279.133923 179.9
[M+K]+ 300.063258 171.0
[M+H-H2O]+ 244.097360 154.0
[M+HCOO]- 306.098301 180.6
[M+CH3COO]- 320.113951 200.3
[M+Na-2H]- 282.074766 167.6
[M]+ 261.09955142 161.2
[M]- 261.10064858 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.