CID 3074046

154663-30-6

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CCN(CC)CCC(=O)NC1=NN=C(S1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H20N4O3S/c1-3-20(4-2)8-7-14(21)17-16-19-18-15(24-16)11-5-6-12-13(9-11)23-10-22-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19,21)
InChIKey
CULTXFJLWFQCKJ-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(diethylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13288 181.7
[M+Na]+ 371.11482 188.4
[M-H]- 347.11832 189.7
[M+NH4]+ 366.15942 194.8
[M+K]+ 387.08876 188.1
[M+H-H2O]+ 331.12286 174.2
[M+HCOO]- 393.12380 198.6
[M+CH3COO]- 407.13945 216.2
[M+Na-2H]- 369.10027 182.2
[M]+ 348.12505 188.7
[M]- 348.12615 188.7
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.