CID 3006710

2-benzyl-2,3-dihydro-1,3-benzothiazole

Structural Information

Molecular Formula
C14H13NS
SMILES
C1=CC=C(C=C1)CC2NC3=CC=CC=C3S2
InChI
InChI=1S/C14H13NS/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9,14-15H,10H2
InChIKey
ISKNSUNYZSONGW-UHFFFAOYSA-N
Compound name
2-benzyl-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.07687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08415 148.1
[M+Na]+ 250.06609 156.7
[M-H]- 226.06959 153.3
[M+NH4]+ 245.11069 167.8
[M+K]+ 266.04003 150.9
[M+H-H2O]+ 210.07413 141.7
[M+HCOO]- 272.07507 164.4
[M+CH3COO]- 286.09072 160.5
[M+Na-2H]- 248.05154 151.6
[M]+ 227.07632 147.2
[M]- 227.07742 147.2
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.