CID 3033004

Brn 2745964

Structural Information

Molecular Formula
C16H26N2O2S
SMILES
CCN(CC)CCCNC(=S)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C16H26N2O2S/c1-5-18(6-2)11-7-10-17-16(21)13-8-9-14(19-3)15(12-13)20-4/h8-9,12H,5-7,10-11H2,1-4H3,(H,17,21)
InChIKey
AFAONYLNDWJQOH-UHFFFAOYSA-N
Compound name
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1715 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17878 175.4
[M+Na]+ 333.16072 179.8
[M-H]- 309.16422 179.7
[M+NH4]+ 328.20532 191.0
[M+K]+ 349.13466 177.3
[M+H-H2O]+ 293.16876 167.3
[M+HCOO]- 355.16970 194.2
[M+CH3COO]- 369.18535 215.0
[M+Na-2H]- 331.14617 174.5
[M]+ 310.17095 181.8
[M]- 310.17205 181.8
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.