CID 3038205

32417-10-0

Structural Information

Molecular Formula
C16H26N2OS
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=S)NCCN(C)C
InChI
InChI=1S/C16H26N2OS/c1-13(2)9-12-19-15-7-5-14(6-8-15)16(20)17-10-11-18(3)4/h5-8,13H,9-12H2,1-4H3,(H,17,20)
InChIKey
QUIRDEULFPWHHI-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-4-(3-methylbutoxy)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.17657 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.18385 172.9
[M+Na]+ 317.16579 176.4
[M-H]- 293.16929 176.9
[M+NH4]+ 312.21039 188.9
[M+K]+ 333.13973 173.8
[M+H-H2O]+ 277.17383 164.9
[M+HCOO]- 339.17477 190.4
[M+CH3COO]- 353.19042 212.6
[M+Na-2H]- 315.15124 171.4
[M]+ 294.17602 176.9
[M]- 294.17712 176.9
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.