CID 3694700

730951-13-0

Structural Information

Molecular Formula
C14H19N3O4S
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1CCC(=O)O
InChI
InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKey
WTLSVINLKZXZDI-UHFFFAOYSA-N
Compound name
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

325.10962 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11690 174.1
[M+Na]+ 348.09884 183.6
[M+NH4]+ 343.14344 178.9
[M+K]+ 364.07278 180.1
[M-H]- 324.10234 172.8
[M+Na-2H]- 346.08429 176.6
[M]+ 325.10907 175.2
[M]- 325.11017 175.2
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.