CID 53905725

6-(chloromethyl)-3,4-dihydro-2h-1-benzothiopyran

Structural Information

Molecular Formula
C10H11ClS
SMILES
C1CC2=C(C=CC(=C2)CCl)SC1
InChI
InChI=1S/C10H11ClS/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6H,1-2,5,7H2
InChIKey
IAFNLQZLGKMQFB-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-3,4-dihydro-2H-thiochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

198.027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03428 136.7
[M+Na]+ 221.01622 145.1
[M-H]- 197.01972 141.1
[M+NH4]+ 216.06082 158.8
[M+K]+ 236.99016 140.3
[M+H-H2O]+ 181.02426 132.4
[M+HCOO]- 243.02520 148.4
[M+CH3COO]- 257.04085 149.9
[M+Na-2H]- 219.00167 141.6
[M]+ 198.02645 137.7
[M]- 198.02755 137.7
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