CID 878901

333352-66-2

Structural Information

Molecular Formula
C14H14ClNOS
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)Cl
InChI
InChI=1S/C14H14ClNOS/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3
InChIKey
QXDHRZHCBIPAQN-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-methylanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

279.04846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05574 162.9
[M+Na]+ 302.03768 171.6
[M-H]- 278.04118 170.2
[M+NH4]+ 297.08228 182.1
[M+K]+ 318.01162 165.6
[M+H-H2O]+ 262.04572 157.1
[M+HCOO]- 324.04666 178.8
[M+CH3COO]- 338.06231 198.5
[M+Na-2H]- 300.02313 162.8
[M]+ 279.04791 167.4
[M]- 279.04901 167.4
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

No patent data available for this compound.