CID 132270

139995-67-8

Structural Information

Molecular Formula
C19H23ClNO3S
SMILES
CC(C)(C)C(=O)OC1=CC2=C(S1)CC[N+](C2)(CC3=CC=CC=C3Cl)O
InChI
InChI=1S/C19H23ClNO3S/c1-19(2,3)18(22)24-17-10-14-12-21(23,9-8-16(14)25-17)11-13-6-4-5-7-15(13)20/h4-7,10,23H,8-9,11-12H2,1-3H3/q+1
InChIKey
AZEZNHVYMHQRRH-UHFFFAOYSA-N
Compound name
[5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.1087 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11598 187.0
[M+Na]+ 403.09792 194.4
[M-H]- 379.10142 192.1
[M+NH4]+ 398.14252 203.3
[M+K]+ 419.07186 183.3
[M+H-H2O]+ 363.10596 184.4
[M+HCOO]- 425.10690 192.9
[M+CH3COO]- 439.12255 203.6
[M+Na-2H]- 401.08337 189.9
[M]+ 380.10815 189.8
[M]- 380.10925 189.8
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

No patent data available for this compound.