CID 19595

3772-41-6

Structural Information

Molecular Formula
C17H28N2O2S
SMILES
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)CCSC
InChI
InChI=1S/C17H28N2O2S/c1-4-5-10-18-16-8-6-15(7-9-16)17(20)21-13-11-19(2)12-14-22-3/h6-9,18H,4-5,10-14H2,1-3H3
InChIKey
HDPSSOWXNWNZNC-UHFFFAOYSA-N
Compound name
2-[methyl(2-methylsulfanylethyl)amino]ethyl 4-(butylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.18716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19444 180.1
[M+Na]+ 347.17638 183.1
[M-H]- 323.17988 183.7
[M+NH4]+ 342.22098 194.7
[M+K]+ 363.15032 180.3
[M+H-H2O]+ 307.18442 171.5
[M+HCOO]- 369.18536 198.5
[M+CH3COO]- 383.20101 216.7
[M+Na-2H]- 345.16183 179.3
[M]+ 324.18661 186.4
[M]- 324.18771 186.4
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.