CID 391468

Nsc690673

Structural Information

Molecular Formula
C19H19N3OS2
SMILES
CN1C2=C(C=C(C=C2)C(=S)N3CCN(CC3)C4=CC=CC=C4)SC1=O
InChI
InChI=1S/C19H19N3OS2/c1-20-16-8-7-14(13-17(16)25-19(20)23)18(24)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKey
QFYCLSYOHWWOGI-UHFFFAOYSA-N
Compound name
3-methyl-6-(4-phenylpiperazine-1-carbothioyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.09695 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10423 183.3
[M+Na]+ 392.08617 193.6
[M-H]- 368.08967 190.2
[M+NH4]+ 387.13077 195.7
[M+K]+ 408.06011 185.7
[M+H-H2O]+ 352.09421 175.4
[M+HCOO]- 414.09515 191.1
[M+CH3COO]- 428.11080 193.0
[M+Na-2H]- 390.07162 181.5
[M]+ 369.09640 184.6
[M]- 369.09750 184.6
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.