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 173.8
[M+Na]+ 348.09884 183.2
[M-H]- 324.10234 176.7
[M+NH4]+ 343.14344 188.7
[M+K]+ 364.07278 180.2
[M+H-H2O]+ 308.10688 167.1
[M+HCOO]- 370.10782 189.6
[M+CH3COO]- 384.12347 208.9
[M+Na-2H]- 346.08429 175.8
[M]+ 325.10907 182.1
[M]- 325.11017 182.1
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.