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]+ 396.18526 195.1
[M+Na]+ 418.16720 202.5
[M-H]- 394.17070 199.9
[M+NH4]+ 413.21180 203.1
[M+K]+ 434.14114 195.1
[M+H-H2O]+ 378.17524 184.0
[M+HCOO]- 440.17618 209.6
[M+CH3COO]- 454.19183 203.4
[M+Na-2H]- 416.15265 194.0
[M]+ 395.17743 199.5
[M]- 395.17853 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