CID 1988669

577698-26-1

Structural Information

Molecular Formula
C19H21N5OS2
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3
InChI
InChI=1S/C19H21N5OS2/c1-4-11-24-18(16-6-5-12-26-16)21-22-19(24)27-13-17(25)20-14-7-9-15(10-8-14)23(2)3/h4-10,12H,1,11,13H2,2-3H3,(H,20,25)
InChIKey
GSCVTOUPEGJVMY-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)phenyl]-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

399.11874 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12602 192.8
[M+Na]+ 422.10796 202.2
[M-H]- 398.11146 201.5
[M+NH4]+ 417.15256 205.0
[M+K]+ 438.08190 195.7
[M+H-H2O]+ 382.11600 184.2
[M+HCOO]- 444.11694 208.0
[M+CH3COO]- 458.13259 202.9
[M+Na-2H]- 420.09341 189.8
[M]+ 399.11819 199.7
[M]- 399.11929 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.