CID 57073054

2-(pyrrolidin-3-yl)-1,3-benzothiazole dihydrochloride

Structural Information

Molecular Formula
C11H12N2S
SMILES
C1CNCC1C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C11H12N2S/c1-2-4-10-9(3-1)13-11(14-10)8-5-6-12-7-8/h1-4,8,12H,5-7H2
InChIKey
YVDACAMMNXEMRN-UHFFFAOYSA-N
Compound name
2-pyrrolidin-3-yl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.07211 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe