CID 3053577

3-(4-(4,5-dihydro-4-methyl-1h-imidazol-2-yl)phenyl)-1,2-benzisothiazole hydrochloride

Structural Information

Molecular Formula
C17H15N3S
SMILES
CC1CN=C(N1)C2=CC=C(C=C2)C3=NSC4=CC=CC=C43
InChI
InChI=1S/C17H15N3S/c1-11-10-18-17(19-11)13-8-6-12(7-9-13)16-14-4-2-3-5-15(14)21-20-16/h2-9,11H,10H2,1H3,(H,18,19)
InChIKey
HKKJFRYNQZNGIL-UHFFFAOYSA-N
Compound name
3-[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

293.09866 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10594 166.0
[M+Na]+ 316.08788 177.7
[M-H]- 292.09138 173.2
[M+NH4]+ 311.13248 182.5
[M+K]+ 332.06182 170.6
[M+H-H2O]+ 276.09592 158.3
[M+HCOO]- 338.09686 182.5
[M+CH3COO]- 352.11251 178.1
[M+Na-2H]- 314.07333 166.4
[M]+ 293.09811 168.0
[M]- 293.09921 168.0
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