CID 117185

25384-43-4

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]+ 296.14925 168.8
[M+Na]+ 318.13119 172.9
[M-H]- 294.13469 169.2
[M+NH4]+ 313.17579 182.3
[M+K]+ 334.10513 171.1
[M+H-H2O]+ 278.13923 162.3
[M+HCOO]- 340.14017 187.3
[M+CH3COO]- 354.15582 200.0
[M+Na-2H]- 316.11664 171.1
[M]+ 295.14142 170.6
[M]- 295.14252 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.