CID 17371229

55315-33-8

Structural Information

Molecular Formula
C11H8ClNO2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)CCl
InChI
InChI=1S/C11H8ClNO2S/c12-4-8-5-16-11(13-8)7-1-2-9-10(3-7)15-6-14-9/h1-3,5H,4,6H2
InChIKey
DXTWZFZBGJRQHR-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

252.99643 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.003706 152.4
[M+Na]+ 275.985648 164.2
[M-H]- 251.989154 161.2
[M+NH4]+ 271.030253 172.1
[M+K]+ 291.959588 162.1
[M+H-H2O]+ 235.993690 148.2
[M+HCOO]- 297.994631 165.9
[M+CH3COO]- 312.010281 166.6
[M+Na-2H]- 273.971096 154.8
[M]+ 252.99588142 159.3
[M]- 252.99697858 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe