CID 3867899

618412-18-3

Structural Information

Molecular Formula
C18H21N5OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)N(C)C)C3=CC=CS3
InChI
InChI=1S/C18H21N5OS2/c1-4-23-17(15-6-5-11-25-15)20-21-18(23)26-12-16(24)19-13-7-9-14(10-8-13)22(2)3/h5-11H,4,12H2,1-3H3,(H,19,24)
InChIKey
JCTDZIVDDFWULW-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)phenyl]-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

0
References

0
Patents

387.11874 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12602 188.5
[M+Na]+ 410.10796 198.1
[M-H]- 386.11146 197.4
[M+NH4]+ 405.15256 201.4
[M+K]+ 426.08190 192.5
[M+H-H2O]+ 370.11600 180.1
[M+HCOO]- 432.11694 203.9
[M+CH3COO]- 446.13259 199.1
[M+Na-2H]- 408.09341 186.1
[M]+ 387.11819 195.8
[M]- 387.11929 195.8
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.