CID 16100178

851547-78-9

Structural Information

Molecular Formula
C7H7ClOS
SMILES
C1=CSC=C1CC(=O)CCl
InChI
InChI=1S/C7H7ClOS/c8-4-7(9)3-6-1-2-10-5-6/h1-2,5H,3-4H2
InChIKey
IITPTOODLRHTDB-UHFFFAOYSA-N
Compound name
1-chloro-3-thiophen-3-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

173.99062 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.99790 134.3
[M+Na]+ 196.97984 143.7
[M-H]- 172.98334 138.5
[M+NH4]+ 192.02444 157.8
[M+K]+ 212.95378 140.1
[M+H-H2O]+ 156.98788 130.2
[M+HCOO]- 218.98882 149.8
[M+CH3COO]- 233.00447 175.2
[M+Na-2H]- 194.96529 136.0
[M]+ 173.99007 138.4
[M]- 173.99117 138.4
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