CID 3044620

Cyclopentanecarbothioic acid, 1-phenyl-, o-ester with 2-(diethylamino)ethanol, hydrochloride

Structural Information

Molecular Formula
C18H27NOS
SMILES
CCN(CC)CCC1=CC=CC=C1C2(CCCC2)C(=O)S
InChI
InChI=1S/C18H27NOS/c1-3-19(4-2)14-11-15-9-5-6-10-16(15)18(17(20)21)12-7-8-13-18/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,20,21)
InChIKey
CCQLHQXEERDNOI-UHFFFAOYSA-N
Compound name
1-[2-[2-(diethylamino)ethyl]phenyl]cyclopentane-1-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.18134 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.18862 175.4
[M+Na]+ 328.17056 179.5
[M-H]- 304.17406 182.4
[M+NH4]+ 323.21516 194.7
[M+K]+ 344.14450 176.5
[M+H-H2O]+ 288.17860 168.5
[M+HCOO]- 350.17954 192.0
[M+CH3COO]- 364.19519 209.2
[M+Na-2H]- 326.15601 173.3
[M]+ 305.18079 177.6
[M]- 305.18189 177.6
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.