CID 3038079

16575-27-2

Structural Information

Molecular Formula
C18H30N2OS
SMILES
CCCCOC1=CC=C(C=C1)C(=S)NCCCN(CC)CC
InChI
InChI=1S/C18H30N2OS/c1-4-7-15-21-17-11-9-16(10-12-17)18(22)19-13-8-14-20(5-2)6-3/h9-12H,4-8,13-15H2,1-3H3,(H,19,22)
InChIKey
QOIIYAIOCGMFDK-UHFFFAOYSA-N
Compound name
4-butoxy-N-[3-(diethylamino)propyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2079 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21518 181.2
[M+Na]+ 345.19712 184.0
[M-H]- 321.20062 184.7
[M+NH4]+ 340.24172 196.0
[M+K]+ 361.17106 180.4
[M+H-H2O]+ 305.20516 172.6
[M+HCOO]- 367.20610 199.0
[M+CH3COO]- 381.22175 217.7
[M+Na-2H]- 343.18257 179.8
[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.