CID 3749970

735322-09-5

Structural Information

Molecular Formula
C16H23N3O4S
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1CCC(=O)O
InChI
InChI=1S/C16H23N3O4S/c1-4-18(5-2)24(22,23)12-7-8-14-13(11-12)17-15(19(14)6-3)9-10-16(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)
InChIKey
ZFXCTCCKWQDCIC-UHFFFAOYSA-N
Compound name
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

353.14093 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14821 182.6
[M+Na]+ 376.13015 191.1
[M-H]- 352.13365 185.2
[M+NH4]+ 371.17475 196.4
[M+K]+ 392.10409 187.8
[M+H-H2O]+ 336.13819 175.6
[M+HCOO]- 398.13913 197.8
[M+CH3COO]- 412.15478 214.8
[M+Na-2H]- 374.11560 183.7
[M]+ 353.14038 191.6
[M]- 353.14148 191.6
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.