CID 3572768

618879-87-1

Structural Information

Molecular Formula
C20H22N4OS2
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)C
InChI
InChI=1S/C20H22N4OS2/c1-4-11-24-19(16-10-7-12-26-16)22-23-20(24)27-13-17(25)21-18-14(3)8-6-9-15(18)5-2/h4,6-10,12H,1,5,11,13H2,2-3H3,(H,21,25)
InChIKey
LZYQWQVAGTWZOA-UHFFFAOYSA-N
Compound name
N-(2-ethyl-6-methylphenyl)-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

398.1235 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13078 193.4
[M+Na]+ 421.11272 204.1
[M-H]- 397.11622 200.9
[M+NH4]+ 416.15732 205.7
[M+K]+ 437.08666 196.2
[M+H-H2O]+ 381.12076 185.5
[M+HCOO]- 443.12170 207.0
[M+CH3COO]- 457.13735 203.5
[M+Na-2H]- 419.09817 188.7
[M]+ 398.12295 200.5
[M]- 398.12405 200.5
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.