CID 45077288

110704-21-7

Structural Information

Molecular Formula
C8H5ClFNS
SMILES
C1=CC(=C2C(=C1)SC(=N2)CCl)F
InChI
InChI=1S/C8H5ClFNS/c9-4-7-11-8-5(10)2-1-3-6(8)12-7/h1-3H,4H2
InChIKey
PMUFBFBTHMNZEO-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-fluoro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.98152 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.98880 133.4
[M+Na]+ 223.97074 147.0
[M-H]- 199.97424 136.7
[M+NH4]+ 219.01534 156.5
[M+K]+ 239.94468 141.6
[M+H-H2O]+ 183.97878 128.0
[M+HCOO]- 245.97972 148.4
[M+CH3COO]- 259.99537 148.3
[M+Na-2H]- 221.95619 138.0
[M]+ 200.98097 138.6
[M]- 200.98207 138.6
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

No patent data available for this compound.