CID 3053736

1,2-benzisothiazole, 3-(4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)-, hydrochloride

Structural Information

Molecular Formula
C17H15N3S
SMILES
C1CNC(=NC1)C2=CC=C(C=C2)C3=NSC4=CC=CC=C43
InChI
InChI=1S/C17H15N3S/c1-2-5-15-14(4-1)16(20-21-15)12-6-8-13(9-7-12)17-18-10-3-11-19-17/h1-2,4-9H,3,10-11H2,(H,18,19)
InChIKey
ZGUCAOFEOZWDDT-UHFFFAOYSA-N
Compound name
3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.09866 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10594 164.5
[M+Na]+ 316.08788 174.2
[M-H]- 292.09138 170.3
[M+NH4]+ 311.13248 178.5
[M+K]+ 332.06182 166.5
[M+H-H2O]+ 276.09592 155.5
[M+HCOO]- 338.09686 178.5
[M+CH3COO]- 352.11251 175.3
[M+Na-2H]- 314.07333 167.9
[M]+ 293.09811 163.4
[M]- 293.09921 163.4
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

No patent data available for this compound.