CID 3074044

154663-28-2

Structural Information

Molecular Formula
C17H21N5O3S
SMILES
CN1CCN(CC1)CCC(=O)NC2=NN=C(S2)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H21N5O3S/c1-21-6-8-22(9-7-21)5-4-15(23)18-17-20-19-16(26-17)12-2-3-13-14(10-12)25-11-24-13/h2-3,10H,4-9,11H2,1H3,(H,18,20,23)
InChIKey
LKDRWDBMRSEJED-UHFFFAOYSA-N
Compound name
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1365 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14378 185.3
[M+Na]+ 398.12572 191.8
[M-H]- 374.12922 192.1
[M+NH4]+ 393.17032 194.0
[M+K]+ 414.09966 189.8
[M+H-H2O]+ 358.13376 176.8
[M+HCOO]- 420.13470 195.2
[M+CH3COO]- 434.15035 194.1
[M+Na-2H]- 396.11117 183.0
[M]+ 375.13595 186.9
[M]- 375.13705 186.9
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.