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 158.7
[M+Na]+ 294.06716 170.6
[M-H]- 270.07066 163.5
[M+NH4]+ 289.11176 177.2
[M+K]+ 310.04110 164.5
[M+H-H2O]+ 254.07520 152.0
[M+HCOO]- 316.07614 173.4
[M+CH3COO]- 330.09179 171.0
[M+Na-2H]- 292.05261 160.3
[M]+ 271.07739 160.4
[M]- 271.07849 160.4
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.