CID 18617833

4-(3-{[(tert-butoxy)carbonyl]amino}prop-1-yn-1-yl)benzoic acid

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]+ 276.123026 170.0
[M+Na]+ 298.104968 177.6
[M-H]- 274.108474 170.6
[M+NH4]+ 293.149573 183.4
[M+K]+ 314.078908 174.3
[M+H-H2O]+ 258.113010 157.8
[M+HCOO]- 320.113951 184.3
[M+CH3COO]- 334.129601 203.0
[M+Na-2H]- 296.090416 171.1
[M]+ 275.11520142 165.5
[M]- 275.11629858 165.5
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