CID 3442778

618879-92-8

Structural Information

Molecular Formula
C19H20N4OS2
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)C
InChI
InChI=1S/C19H20N4OS2/c1-4-9-23-18(16-6-5-10-25-16)21-22-19(23)26-12-17(24)20-15-8-7-13(2)14(3)11-15/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKey
ZZWWPKYDRIRSPH-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-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

384.10785 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11513 189.4
[M+Na]+ 407.09707 200.6
[M-H]- 383.10057 197.2
[M+NH4]+ 402.14167 202.4
[M+K]+ 423.07101 192.9
[M+H-H2O]+ 367.10511 181.7
[M+HCOO]- 429.10605 203.3
[M+CH3COO]- 443.12170 200.0
[M+Na-2H]- 405.08252 185.1
[M]+ 384.10730 196.2
[M]- 384.10840 196.2
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.