CID 3250549

3-[1-methyl-5-(piperidine-1-sulfonyl)-1h-1,3-benzodiazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C16H21N3O4S
SMILES
CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)N=C1CCC(=O)O
InChI
InChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKey
JKOXOGKONBCNPK-UHFFFAOYSA-N
Compound name
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

351.12527 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13255 181.2
[M+Na]+ 374.11449 189.0
[M-H]- 350.11799 183.7
[M+NH4]+ 369.15909 192.8
[M+K]+ 390.08843 184.3
[M+H-H2O]+ 334.12253 173.6
[M+HCOO]- 396.12347 191.0
[M+CH3COO]- 410.13912 206.5
[M+Na-2H]- 372.09994 181.7
[M]+ 351.12472 183.6
[M]- 351.12582 183.6
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.