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

777
Patents

265.1314 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 162.3
[M+Na]+ 288.12062 166.1
[M-H]- 264.12412 163.5
[M+NH4]+ 283.16522 177.3
[M+K]+ 304.09456 164.0
[M+H-H2O]+ 248.12866 154.9
[M+HCOO]- 310.12960 184.0
[M+CH3COO]- 324.14525 195.5
[M+Na-2H]- 286.10607 165.1
[M]+ 265.13085 164.2
[M]- 265.13195 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.