CID 2060509

618411-84-0

Structural Information

Molecular Formula
C18H18N4O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CS4
InChI
InChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-9-26-15)20-21-18(22)27-11-16(23)19-12-5-6-13-14(10-12)25-8-7-24-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,19,23)
InChIKey
RHFJYYGHIZUUCG-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

402.08203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08931 188.3
[M+Na]+ 425.07125 198.4
[M-H]- 401.07475 197.4
[M+NH4]+ 420.11585 198.5
[M+K]+ 441.04519 195.0
[M+H-H2O]+ 385.07929 182.1
[M+HCOO]- 447.08023 199.1
[M+CH3COO]- 461.09588 198.6
[M+Na-2H]- 423.05670 187.7
[M]+ 402.08148 195.1
[M]- 402.08258 195.1
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