CID 3038208

Brn 1139884

Structural Information

Molecular Formula
C19H30N2O2S
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=S)NCCCN2CCOCC2
InChI
InChI=1S/C19H30N2O2S/c1-16(2)8-13-23-18-6-4-17(5-7-18)19(24)20-9-3-10-21-11-14-22-15-12-21/h4-7,16H,3,8-15H2,1-2H3,(H,20,24)
InChIKey
IHFZDDZYZMENDL-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2028 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21008 186.5
[M+Na]+ 373.19202 187.8
[M-H]- 349.19552 190.3
[M+NH4]+ 368.23662 196.6
[M+K]+ 389.16596 184.7
[M+H-H2O]+ 333.20006 177.2
[M+HCOO]- 395.20100 197.3
[M+CH3COO]- 409.21665 214.6
[M+Na-2H]- 371.17747 184.7
[M]+ 350.20225 186.8
[M]- 350.20335 186.8
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.