CID 6539177

556110-52-2

Structural Information

Molecular Formula
C7H7ClOS
SMILES
CC1=C(SC=C1)C(=O)CCl
InChI
InChI=1S/C7H7ClOS/c1-5-2-3-10-7(5)6(9)4-8/h2-3H,4H2,1H3
InChIKey
HCEPFKMDXYBZCH-UHFFFAOYSA-N
Compound name
2-chloro-1-(3-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

173.99062 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.99790 133.4
[M+Na]+ 196.97984 143.6
[M-H]- 172.98334 138.0
[M+NH4]+ 192.02444 157.2
[M+K]+ 212.95378 140.1
[M+H-H2O]+ 156.98788 129.6
[M+HCOO]- 218.98882 148.8
[M+CH3COO]- 233.00447 176.3
[M+Na-2H]- 194.96529 134.5
[M]+ 173.99007 137.9
[M]- 173.99117 137.9
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