CID 417775

Nsc95243

Structural Information

Molecular Formula
C11H14ClNOS
SMILES
CC1(CC2=C(C1=O)SC(=C2)Cl)CN(C)C
InChI
InChI=1S/C11H14ClNOS/c1-11(6-13(2)3)5-7-4-8(12)15-9(7)10(11)14/h4H,5-6H2,1-3H3
InChIKey
IIILQVNRZWMLHM-UHFFFAOYSA-N
Compound name
2-chloro-5-[(dimethylamino)methyl]-5-methyl-4H-cyclopenta[b]thiophen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.04846 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05574 153.9
[M+Na]+ 266.03768 164.9
[M-H]- 242.04118 160.8
[M+NH4]+ 261.08228 180.5
[M+K]+ 282.01162 161.2
[M+H-H2O]+ 226.04572 151.0
[M+HCOO]- 288.04666 169.7
[M+CH3COO]- 302.06231 195.3
[M+Na-2H]- 264.02313 154.1
[M]+ 243.04791 160.5
[M]- 243.04901 160.5
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

No patent data available for this compound.