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]+ 205.079386 142.2
[M+Na]+ 227.061328 152.3
[M-H]- 203.064834 146.9
[M+NH4]+ 222.105933 163.6
[M+K]+ 243.035268 147.8
[M+H-H2O]+ 187.069370 136.1
[M+HCOO]- 249.070311 159.1
[M+CH3COO]- 263.085961 155.5
[M+Na-2H]- 225.046776 144.1
[M]+ 204.07156142 141.9
[M]- 204.07265858 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