CID 3038080

Brn 2132499

Structural Information

Molecular Formula
C17H28N2OS
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=S)NCCCN(C)C
InChI
InChI=1S/C17H28N2OS/c1-14(2)10-13-20-16-8-6-15(7-9-16)17(21)18-11-5-12-19(3)4/h6-9,14H,5,10-13H2,1-4H3,(H,18,21)
InChIKey
NYEASYIUVKXVIT-UHFFFAOYSA-N
Compound name
N-[3-(dimethylamino)propyl]-4-(3-methylbutoxy)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19223 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19951 177.4
[M+Na]+ 331.18145 180.3
[M-H]- 307.18495 181.2
[M+NH4]+ 326.22605 192.7
[M+K]+ 347.15539 177.5
[M+H-H2O]+ 291.18949 169.1
[M+HCOO]- 353.19043 194.5
[M+CH3COO]- 367.20608 215.6
[M+Na-2H]- 329.16690 175.4
[M]+ 308.19168 181.7
[M]- 308.19278 181.7
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.