CID 74758

Einecs 217-748-0

Structural Information

Molecular Formula
C14H19NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCCCCCC(=O)O
InChI
InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
InChIKey
RXQDBVWDABAAHL-UHFFFAOYSA-N
Compound name
6-(phenylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

782
Patents

265.1314 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.3
[M+Na]+ 288.120618 166.1
[M-H]- 264.124124 163.5
[M+NH4]+ 283.165223 177.3
[M+K]+ 304.094558 164.0
[M+H-H2O]+ 248.128660 154.9
[M+HCOO]- 310.129601 184.0
[M+CH3COO]- 324.145251 195.5
[M+Na-2H]- 286.106066 165.1
[M]+ 265.13085142 164.2
[M]- 265.13194858 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe