CID 459449

17304-62-0

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=NN(C(=O)C1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C11H9N3OS/c1-7-6-10(15)14(13-7)11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3
InChIKey
YUHMNVVMEMQSHG-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

407
Patents

231.04663 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05391 148.6
[M+Na]+ 254.03585 161.9
[M-H]- 230.03935 154.4
[M+NH4]+ 249.08045 168.6
[M+K]+ 270.00979 157.8
[M+H-H2O]+ 214.04389 141.9
[M+HCOO]- 276.04483 167.3
[M+CH3COO]- 290.06048 162.8
[M+Na-2H]- 252.02130 150.1
[M]+ 231.04608 153.4
[M]- 231.04718 153.4
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

patents stripe