CID 374736

Nsc652928

Structural Information

Molecular Formula
C12H11N3S
SMILES
CC1=CC(=NN1C2=NSC3=CC=CC=C32)C
InChI
InChI=1S/C12H11N3S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)16-14-12/h3-7H,1-2H3
InChIKey
WWTUVXHOWZIPEU-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylpyrazol-1-yl)-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.06737 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.07465 148.7
[M+Na]+ 252.05659 162.6
[M-H]- 228.06009 154.7
[M+NH4]+ 247.10119 169.1
[M+K]+ 268.03053 158.1
[M+H-H2O]+ 212.06463 141.9
[M+HCOO]- 274.06557 168.2
[M+CH3COO]- 288.08122 163.2
[M+Na-2H]- 250.04204 150.6
[M]+ 229.06682 154.6
[M]- 229.06792 154.6
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.