CID 37285

Brn 2278257

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CC1=CC=C(C=C1)SCC(=O)OC(C)CN(C)C
InChI
InChI=1S/C14H21NO2S/c1-11-5-7-13(8-6-11)18-10-14(16)17-12(2)9-15(3)4/h5-8,12H,9-10H2,1-4H3
InChIKey
AXMZSRADCXGESH-UHFFFAOYSA-N
Compound name
1-(dimethylamino)propan-2-yl 2-(4-methylphenyl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 163.2
[M+Na]+ 290.11852 168.3
[M-H]- 266.12202 167.8
[M+NH4]+ 285.16312 180.6
[M+K]+ 306.09246 166.8
[M+H-H2O]+ 250.12656 155.9
[M+HCOO]- 312.12750 180.7
[M+CH3COO]- 326.14315 203.7
[M+Na-2H]- 288.10397 162.3
[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.