CID 48964

67031-95-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 163.0
[M+Na]+ 290.11852 168.4
[M-H]- 266.12202 167.5
[M+NH4]+ 285.16312 180.5
[M+K]+ 306.09246 166.5
[M+H-H2O]+ 250.12656 155.6
[M+HCOO]- 312.12750 181.6
[M+CH3COO]- 326.14315 202.9
[M+Na-2H]- 288.10397 163.2
[M]+ 267.12875 169.2
[M]- 267.12985 169.2
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.