CID 2814438

Ccg-40622

Structural Information

Molecular Formula
C17H18N4O4S
SMILES
CC1=C(SN=N1)C(=O)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3
InChI
InChI=1S/C17H18N4O4S/c1-11-15(26-19-18-11)17(23)21-8-6-20(7-9-21)16(22)14-10-24-12-4-2-3-5-13(12)25-14/h2-5,14H,6-10H2,1H3
InChIKey
KVNGRWBWADFWQR-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.1049 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.112176 185.3
[M+Na]+ 397.094118 191.4
[M-H]- 373.097624 191.3
[M+NH4]+ 392.138723 191.9
[M+K]+ 413.068058 189.6
[M+H-H2O]+ 357.102160 175.8
[M+HCOO]- 419.103101 191.1
[M+CH3COO]- 433.118751 193.4
[M+Na-2H]- 395.079566 183.3
[M]+ 374.10435142 185.0
[M]- 374.10544858 185.0
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

No patent data available for this compound.