CID 50015

67987-37-5

Structural Information

Molecular Formula
C14H18INO4
SMILES
C1=CC(=CC=C1COC(=O)NCCCCCC(=O)O)I
InChI
InChI=1S/C14H18INO4/c15-12-7-5-11(6-8-12)10-20-14(19)16-9-3-1-2-4-13(17)18/h5-8H,1-4,9-10H2,(H,16,19)(H,17,18)
InChIKey
DPQSTRALDMSWEN-UHFFFAOYSA-N
Compound name
6-[(4-iodophenyl)methoxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.02805 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03533 183.5
[M+Na]+ 414.01727 180.8
[M-H]- 390.02077 177.9
[M+NH4]+ 409.06187 193.2
[M+K]+ 429.99121 184.3
[M+H-H2O]+ 374.02531 172.3
[M+HCOO]- 436.02625 199.5
[M+CH3COO]- 450.04190 207.0
[M+Na-2H]- 412.00272 172.3
[M]+ 391.02750 182.9
[M]- 391.02860 182.9
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.