CID 3033462

Brn 1139426

Structural Information

Molecular Formula
C18H28N2O2S
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=S)NCCN2CCOCC2
InChI
InChI=1S/C18H28N2O2S/c1-15(2)7-12-22-17-5-3-16(4-6-17)18(23)19-8-9-20-10-13-21-14-11-20/h3-6,15H,7-14H2,1-2H3,(H,19,23)
InChIKey
JVAAQLWIGLYQJQ-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)-N-(2-morpholin-4-ylethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18716 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19444 181.2
[M+Na]+ 359.17638 190.6
[M+NH4]+ 354.22098 188.2
[M+K]+ 375.15032 182.3
[M-H]- 335.17988 185.8
[M+Na-2H]- 357.16183 185.5
[M]+ 336.18661 184.1
[M]- 336.18771 184.1
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.