CID 3072205

Brn 4888263

Structural Information

Molecular Formula
C20H21N3O5
SMILES
CCOC1=CC=C(C=C1)CC2=NC3=C(N2C(C)CC(=O)O)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O5/c1-3-28-16-7-4-14(5-8-16)11-19-21-17-12-15(23(26)27)6-9-18(17)22(19)13(2)10-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25)
InChIKey
ONDARZUHDLKPNL-UHFFFAOYSA-N
Compound name
3-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.14813 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15541 187.9
[M+Na]+ 406.13735 201.0
[M+NH4]+ 401.18195 192.9
[M+K]+ 422.11129 199.9
[M-H]- 382.14085 190.6
[M+Na-2H]- 404.12280 192.7
[M]+ 383.14758 190.2
[M]- 383.14868 190.2
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.