CID 1980602

578004-41-8

Structural Information

Molecular Formula
C21H18N4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C21H18N4OS2/c1-2-12-25-20(18-11-6-13-27-18)23-24-21(25)28-14-19(26)22-17-10-5-8-15-7-3-4-9-16(15)17/h2-11,13H,1,12,14H2,(H,22,26)
InChIKey
LPWPQUSNEPSJKX-UHFFFAOYSA-N
Compound name
N-naphthalen-1-yl-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0922 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09948 193.5
[M+Na]+ 429.08142 204.5
[M-H]- 405.08492 201.6
[M+NH4]+ 424.12602 206.1
[M+K]+ 445.05536 196.3
[M+H-H2O]+ 389.08946 186.0
[M+HCOO]- 451.09040 206.9
[M+CH3COO]- 465.10605 203.6
[M+Na-2H]- 427.06687 192.3
[M]+ 406.09165 199.7
[M]- 406.09275 199.7
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.