CID 2043526

618426-72-5

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=CN=CC=C3
InChI
InChI=1S/C21H25N5OS/c1-3-5-7-16-9-11-18(12-10-16)23-19(27)15-28-21-25-24-20(26(21)4-2)17-8-6-13-22-14-17/h6,8-14H,3-5,7,15H2,1-2H3,(H,23,27)
InChIKey
HHCGBDBZSMEUQZ-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

395.17798 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.185256 195.1
[M+Na]+ 418.167198 202.5
[M-H]- 394.170704 199.9
[M+NH4]+ 413.211803 203.1
[M+K]+ 434.141138 195.1
[M+H-H2O]+ 378.175240 184.0
[M+HCOO]- 440.176181 209.6
[M+CH3COO]- 454.191831 203.4
[M+Na-2H]- 416.152646 194.0
[M]+ 395.17743142 199.5
[M]- 395.17852858 199.5
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

patents stripe