CID 5057093

3-[1-butyl-5-(diethylsulfamoyl)-1h-1,3-benzodiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C18H27N3O4S
SMILES
CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1CCC(=O)O
InChI
InChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
InChIKey
NYWAELKLKKYXFV-UHFFFAOYSA-N
Compound name
3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

381.17224 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17952 191.5
[M+Na]+ 404.16146 199.0
[M-H]- 380.16496 193.6
[M+NH4]+ 399.20606 204.0
[M+K]+ 420.13540 195.2
[M+H-H2O]+ 364.16950 184.0
[M+HCOO]- 426.17044 206.0
[M+CH3COO]- 440.18609 220.7
[M+Na-2H]- 402.14691 191.6
[M]+ 381.17169 201.1
[M]- 381.17279 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.