CID 16459674

Bd750

Structural Information

Molecular Formula
C14H13N3OS
SMILES
C1CCC2=C(C1)C(=O)N(N2)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C14H13N3OS/c18-13-9-5-1-2-6-10(9)16-17(13)14-15-11-7-3-4-8-12(11)19-14/h3-4,7-8,16H,1-2,5-6H2
InChIKey
QWUHPPCZZXKXOQ-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

271.07794 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08522 158.1
[M+Na]+ 294.06716 172.2
[M+NH4]+ 289.11176 167.4
[M+K]+ 310.04110 166.3
[M-H]- 270.07066 161.3
[M+Na-2H]- 292.05261 164.1
[M]+ 271.07739 161.5
[M]- 271.07849 161.5
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.