CID 2776136

306934-93-0

Structural Information

Molecular Formula
C9H7ClOS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CO
InChI
InChI=1S/C9H7ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
InChIKey
PUSCUZZEDIEHOQ-UHFFFAOYSA-N
Compound name
(5-chloro-1-benzothiophen-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

197.99062 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.997896 136.1
[M+Na]+ 220.979838 148.6
[M-H]- 196.983344 140.8
[M+NH4]+ 216.024443 159.9
[M+K]+ 236.953778 143.1
[M+H-H2O]+ 180.987880 132.8
[M+HCOO]- 242.988821 151.8
[M+CH3COO]- 257.004471 151.0
[M+Na-2H]- 218.965286 140.5
[M]+ 197.99007142 141.8
[M]- 197.99116858 141.8
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