CID 117185

Brn 3099850

Structural Information

Molecular Formula
C15H21NO5
SMILES
CCCC(C)(CO)COC(=O)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C15H21NO5/c1-3-8-15(2,9-17)10-21-14(20)16-12-6-4-11(5-7-12)13(18)19/h4-7,17H,3,8-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKey
GBHPLASTJYCUFJ-UHFFFAOYSA-N
Compound name
4-[[2-(hydroxymethyl)-2-methylpentoxy]carbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.14197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.149246 168.8
[M+Na]+ 318.131188 172.9
[M-H]- 294.134694 169.2
[M+NH4]+ 313.175793 182.3
[M+K]+ 334.105128 171.1
[M+H-H2O]+ 278.139230 162.3
[M+HCOO]- 340.140171 187.3
[M+CH3COO]- 354.155821 200.0
[M+Na-2H]- 316.116636 171.1
[M]+ 295.14142142 170.6
[M]- 295.14251858 170.6
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.