CID 859628

3-(4-chlorobenzoyl)-4h,5h,6h-cyclopenta[b]thiophen-2-amine

Structural Information

Molecular Formula
C14H12ClNOS
SMILES
C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C14H12ClNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2
InChIKey
ZXCMGFVABPBNBQ-UHFFFAOYSA-N
Compound name
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

277.0328 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04008 164.1
[M+Na]+ 300.02202 174.2
[M-H]- 276.02552 172.3
[M+NH4]+ 295.06662 186.2
[M+K]+ 315.99596 168.2
[M+H-H2O]+ 260.03006 159.8
[M+HCOO]- 322.03100 178.7
[M+CH3COO]- 336.04665 177.0
[M+Na-2H]- 298.00747 162.1
[M]+ 277.03225 166.8
[M]- 277.03335 166.8
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