CID 9571520

Brn 5833540

Structural Information

Molecular Formula
C16H14BrN7OS
SMILES
C1=CC=C(C=C1)/C=C(/C=N/NC(=O)CSC2=NC(=CC3=NC=NN32)N)\Br
InChI
InChI=1S/C16H14BrN7OS/c17-12(6-11-4-2-1-3-5-11)8-20-23-15(25)9-26-16-22-13(18)7-14-19-10-21-24(14)16/h1-8,10H,9,18H2,(H,23,25)/b12-6-,20-8+
InChIKey
CLOXJEWROPOQMG-DQQUVFQASA-N
Compound name
2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0164 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02368 175.1
[M+Na]+ 454.00562 186.4
[M-H]- 430.00912 181.7
[M+NH4]+ 449.05022 186.7
[M+K]+ 469.97956 172.0
[M+H-H2O]+ 414.01366 171.6
[M+HCOO]- 476.01460 191.6
[M+CH3COO]- 490.03025 186.6
[M+Na-2H]- 451.99107 181.7
[M]+ 431.01585 196.2
[M]- 431.01695 196.2
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.