CID 13873

5-chloro-2-methylbenzothiazole

Structural Information

Molecular Formula
C8H6ClNS
SMILES
CC1=NC2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey
XCALAYIRFYALSX-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

751
Patents

182.99095 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 131.8
[M+Na]+ 205.98017 145.4
[M-H]- 181.98367 136.6
[M+NH4]+ 201.02477 155.7
[M+K]+ 221.95411 140.5
[M+H-H2O]+ 165.98821 127.5
[M+HCOO]- 227.98915 147.9
[M+CH3COO]- 242.00480 147.3
[M+Na-2H]- 203.96562 136.9
[M]+ 182.99040 138.0
[M]- 182.99150 138.0
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