CID 32030

23615-60-3

Structural Information

Molecular Formula
C12H11N3S
SMILES
CC1=CC(=NN1C2=NC3=CC=CC=C3S2)C
InChI
InChI=1S/C12H11N3S/c1-8-7-9(2)15(14-8)12-13-10-5-3-4-6-11(10)16-12/h3-7H,1-2H3
InChIKey
QIVHQZNEFYWQJH-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

0
Patents

229.06737 Da
Monoisotopic Mass

3.5
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

patents stripe