CID 3413972

359804-21-0

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

C1CC(NC1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2

InChIKey

YTKAWFHOEDFUOP-UHFFFAOYSA-N

Compound name

2-pyrrolidin-2-yl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 204.07211 Da
Monoisotopic Mass: 2.3
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]+	205.07939	142.2
[M+Na]+	227.06133	152.3
[M-H]-	203.06483	146.9
[M+NH4]+	222.10593	163.6
[M+K]+	243.03527	147.8
[M+H-H2O]+	187.06937	136.1
[M+HCOO]-	249.07031	159.1
[M+CH3COO]-	263.08596	155.5
[M+Na-2H]-	225.04678	144.1
[M]+	204.07156	141.9
[M]-	204.07266	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe