CID 17371229

2-(1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole

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]+ 254.00371 152.4
[M+Na]+ 275.98565 164.2
[M-H]- 251.98915 161.2
[M+NH4]+ 271.03025 172.1
[M+K]+ 291.95959 162.1
[M+H-H2O]+ 235.99369 148.2
[M+HCOO]- 297.99463 165.9
[M+CH3COO]- 312.01028 166.6
[M+Na-2H]- 273.97110 154.8
[M]+ 252.99588 159.3
[M]- 252.99698 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