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]+ 384.155406 189.6
[M+Na]+ 406.137348 195.6
[M-H]- 382.140854 194.0
[M+NH4]+ 401.181953 199.4
[M+K]+ 422.111288 187.5
[M+H-H2O]+ 366.145390 184.7
[M+HCOO]- 428.146331 209.2
[M+CH3COO]- 442.161981 212.9
[M+Na-2H]- 404.122796 192.7
[M]+ 383.14758142 192.9
[M]- 383.14867858 192.9
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.