CID 4961788

852933-08-5

Structural Information

Molecular Formula

C₁₃H₁₈ClN₃O₂S

SMILES

CCCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1CCl

InChI

InChI=1S/C13H18ClN3O2S/c1-4-7-17-12-6-5-10(20(18,19)16(2)3)8-11(12)15-13(17)9-14/h5-6,8H,4,7,9H2,1-3H3

InChIKey

PRLOTQIWRPSMBV-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.0808 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.088076	171.1
[M+Na]+	338.070018	182.6
[M-H]-	314.073524	175.5
[M+NH4]+	333.114623	188.5
[M+K]+	354.043958	178.0
[M+H-H2O]+	298.078060	164.8
[M+HCOO]-	360.079001	184.6
[M+CH3COO]-	374.094651	207.7
[M+Na-2H]-	336.055466	173.8
[M]+	315.08025142	181.2
[M]-	315.08134858	181.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.