CID 12146333

1-(3-chlorothiophen-2-yl)propan-1-one

Structural Information

Molecular Formula
C7H7ClOS
SMILES
CCC(=O)C1=C(C=CS1)Cl
InChI
InChI=1S/C7H7ClOS/c1-2-6(9)7-5(8)3-4-10-7/h3-4H,2H2,1H3
InChIKey
XMICKSYLNWDKFF-UHFFFAOYSA-N
Compound name
1-(3-chlorothiophen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

173.99062 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe