CID 3250549

731820-87-4

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]+ 352.132546 181.2
[M+Na]+ 374.114488 189.0
[M-H]- 350.117994 183.7
[M+NH4]+ 369.159093 192.8
[M+K]+ 390.088428 184.3
[M+H-H2O]+ 334.122530 173.6
[M+HCOO]- 396.123471 191.0
[M+CH3COO]- 410.139121 206.5
[M+Na-2H]- 372.099936 181.7
[M]+ 351.12472142 183.6
[M]- 351.12581858 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.