CID 16073058

Chembl212975

Structural Information

Molecular Formula
C18H23N5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3CCN(CC3)C(=O)C)C
InChI
InChI=1S/C18H23N5O2S/c1-13-4-6-16(7-5-13)23-14(2)19-20-18(23)26-12-17(25)22-10-8-21(9-11-22)15(3)24/h4-7H,8-12H2,1-3H3
InChIKey
KVCUHZDMHAMPDU-UHFFFAOYSA-N
Compound name
1-(4-acetylpiperazin-1-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.15726 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16454 189.8
[M+Na]+ 396.14648 197.1
[M-H]- 372.14998 193.2
[M+NH4]+ 391.19108 197.5
[M+K]+ 412.12042 191.5
[M+H-H2O]+ 356.15452 179.5
[M+HCOO]- 418.15546 198.1
[M+CH3COO]- 432.17111 215.6
[M+Na-2H]- 394.13193 184.7
[M]+ 373.15671 190.8
[M]- 373.15781 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.