CID 1307125

477329-81-0

Structural Information

Molecular Formula
C15H12BrN5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)N)C3=CC=NC=C3)Br
InChI
InChI=1S/C15H12BrN5OS/c16-11-1-3-12(4-2-11)21-14(10-5-7-18-8-6-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)
InChIKey
HETOTBVTPYFYIZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.9946 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00188 168.1
[M+Na]+ 411.98382 181.0
[M-H]- 387.98732 176.1
[M+NH4]+ 407.02842 180.6
[M+K]+ 427.95776 167.1
[M+H-H2O]+ 371.99186 165.8
[M+HCOO]- 433.99280 182.5
[M+CH3COO]- 448.00845 180.7
[M+Na-2H]- 409.96927 171.4
[M]+ 388.99405 188.6
[M]- 388.99515 188.6
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.