CID 59402709

2-(chloromethyl)-6-methoxy-1,3-benzothiazole

Structural Information

Molecular Formula
C9H8ClNOS
SMILES
COC1=CC2=C(C=C1)N=C(S2)CCl
InChI
InChI=1S/C9H8ClNOS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,5H2,1H3
InChIKey
UNJWZSNILZUIOZ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-methoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

213.00151 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.00879 139.9
[M+Na]+ 235.99073 152.8
[M-H]- 211.99423 144.5
[M+NH4]+ 231.03533 162.5
[M+K]+ 251.96467 148.2
[M+H-H2O]+ 195.99877 135.2
[M+HCOO]- 257.99971 155.8
[M+CH3COO]- 272.01536 154.8
[M+Na-2H]- 233.97618 144.5
[M]+ 213.00096 147.8
[M]- 213.00206 147.8
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