CID 3822593

2-chloro-n-{3-cyano-4h,5h,6h,7h,8h-cyclohepta[b]thiophen-2-yl}acetamide

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CCl
InChI
InChI=1S/C12H13ClN2OS/c13-6-11(16)15-12-9(7-14)8-4-2-1-3-5-10(8)17-12/h1-6H2,(H,15,16)
InChIKey
LFUMGIOQKSBEQA-UHFFFAOYSA-N
Compound name
2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.0437 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 165.7
[M+Na]+ 291.03292 174.6
[M-H]- 267.03642 170.8
[M+NH4]+ 286.07752 183.2
[M+K]+ 307.00686 172.1
[M+H-H2O]+ 251.04096 154.8
[M+HCOO]- 313.04190 174.8
[M+CH3COO]- 327.05755 175.4
[M+Na-2H]- 289.01837 165.2
[M]+ 268.04315 159.9
[M]- 268.04425 159.9
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