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 170.0
[M+Na]+ 298.10497 177.6
[M-H]- 274.10847 170.6
[M+NH4]+ 293.14957 183.4
[M+K]+ 314.07891 174.3
[M+H-H2O]+ 258.11301 157.8
[M+HCOO]- 320.11395 184.3
[M+CH3COO]- 334.12960 203.0
[M+Na-2H]- 296.09042 171.1
[M]+ 275.11520 165.5
[M]- 275.11630 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