CID 49708

1-phenylcyclopropanecarbothioic acid s-(2-(diethylamino)ethyl) ester hydrochloride

Structural Information

Molecular Formula
C16H23NOS
SMILES
CCN(CC)CCSC(=O)C1(CC1)C2=CC=CC=C2
InChI
InChI=1S/C16H23NOS/c1-3-17(4-2)12-13-19-15(18)16(10-11-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKey
ATZQEXJQFQUNJV-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 1-phenylcyclopropane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.15002 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.15730 160.7
[M+Na]+ 300.13924 166.8
[M-H]- 276.14274 168.6
[M+NH4]+ 295.18384 174.6
[M+K]+ 316.11318 164.5
[M+H-H2O]+ 260.14728 153.7
[M+HCOO]- 322.14822 179.0
[M+CH3COO]- 336.16387 206.0
[M+Na-2H]- 298.12469 162.9
[M]+ 277.14947 167.1
[M]- 277.15057 167.1
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.