CID 18617833

281233-84-9

Structural Information

Molecular Formula
C15H17NO4
SMILES
CC(C)(C)OC(=O)NCC#CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C15H17NO4/c1-15(2,3)20-14(19)16-10-4-5-11-6-8-12(9-7-11)13(17)18/h6-9H,10H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
KLEOGMIQXXYFJT-UHFFFAOYSA-N
Compound name
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

275.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 163.7
[M+Na]+ 298.10497 172.4
[M+NH4]+ 293.14957 165.3
[M+K]+ 314.07891 165.5
[M-H]- 274.10847 155.0
[M+Na-2H]- 296.09042 164.1
[M]+ 275.11520 161.3
[M]- 275.11630 161.3
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