CID 203954

P-anisic acid, thio-, o-2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CCN(CC)CCC1=C(C=CC(=C1)OC)C(=O)S
InChI
InChI=1S/C14H21NO2S/c1-4-15(5-2)9-8-11-10-12(17-3)6-7-13(11)14(16)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)
InChIKey
SVKUKHZFUSWBFI-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-4-methoxybenzenecarbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 162.0
[M+Na]+ 290.11852 168.3
[M-H]- 266.12202 166.9
[M+NH4]+ 285.16312 179.7
[M+K]+ 306.09246 166.3
[M+H-H2O]+ 250.12656 154.9
[M+HCOO]- 312.12750 180.6
[M+CH3COO]- 326.14315 204.7
[M+Na-2H]- 288.10397 161.7
[M]+ 267.12875 168.7
[M]- 267.12985 168.7
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.