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]+ 382.179516 191.5
[M+Na]+ 404.161458 199.0
[M-H]- 380.164964 193.6
[M+NH4]+ 399.206063 204.0
[M+K]+ 420.135398 195.2
[M+H-H2O]+ 364.169500 184.0
[M+HCOO]- 426.170441 206.0
[M+CH3COO]- 440.186091 220.7
[M+Na-2H]- 402.146906 191.6
[M]+ 381.17169142 201.1
[M]- 381.17278858 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.