CID 3038072

16531-34-3

Structural Information

Molecular Formula
C18H30N2OS
SMILES
CCN(CC)CCCNC(=S)C1=CC=C(C=C1)OCC(C)C
InChI
InChI=1S/C18H30N2OS/c1-5-20(6-2)13-7-12-19-18(22)16-8-10-17(11-9-16)21-14-15(3)4/h8-11,15H,5-7,12-14H2,1-4H3,(H,19,22)
InChIKey
MIEHFRALARTVMV-UHFFFAOYSA-N
Compound name
N-[3-(diethylamino)propyl]-4-(2-methylpropoxy)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2079 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21518 181.8
[M+Na]+ 345.19712 184.3
[M-H]- 321.20062 185.4
[M+NH4]+ 340.24172 196.5
[M+K]+ 361.17106 181.3
[M+H-H2O]+ 305.20516 173.4
[M+HCOO]- 367.20610 198.6
[M+CH3COO]- 381.22175 218.5
[M+Na-2H]- 343.18257 179.3
[M]+ 322.20735 186.5
[M]- 322.20845 186.5
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.