CID 11646432

Kd7040

Structural Information

Molecular Formula
C17H20N6O2S
SMILES
CN(CCCNCC1=CC2=C(C=C1)OCO2)C3=NC(=NS3)N4C=CN=C4
InChI
InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
InChIKey
ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

372.13684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14412 181.1
[M+Na]+ 395.12606 190.2
[M-H]- 371.12956 191.1
[M+NH4]+ 390.17066 192.6
[M+K]+ 411.10000 189.1
[M+H-H2O]+ 355.13410 173.1
[M+HCOO]- 417.13504 199.8
[M+CH3COO]- 431.15069 192.4
[M+Na-2H]- 393.11151 181.5
[M]+ 372.13629 189.4
[M]- 372.13739 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe