CID 3055105

Brn 0866573

Structural Information

Molecular Formula
C21H19N3O5S
SMILES
C1=CC=C(C=C1)CCCN2C3=C(C=C(C=C3S(=O)(=O)N)C(=O)O)N=C2C4=CC=CO4
InChI
InChI=1S/C21H19N3O5S/c22-30(27,28)18-13-15(21(25)26)12-16-19(18)24(20(23-16)17-9-5-11-29-17)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11-13H,4,8,10H2,(H,25,26)(H2,22,27,28)
InChIKey
GAIQEODCSOWEDC-UHFFFAOYSA-N
Compound name
2-(furan-2-yl)-1-(3-phenylpropyl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.10455 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11183 199.2
[M+Na]+ 448.09377 208.8
[M-H]- 424.09727 208.3
[M+NH4]+ 443.13837 209.1
[M+K]+ 464.06771 204.5
[M+H-H2O]+ 408.10181 192.3
[M+HCOO]- 470.10275 215.0
[M+CH3COO]- 484.11840 222.0
[M+Na-2H]- 446.07922 199.8
[M]+ 425.10400 206.1
[M]- 425.10510 206.1
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.