CID 135892734

946318-51-0

Structural Information

Molecular Formula
C20H16BrN5O3S
SMILES
COC1=CC=CC=C1N2C3=C(C=N2)C(=O)NC(=N3)SCC(=O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C20H16BrN5O3S/c1-29-16-5-3-2-4-15(16)26-18-14(10-22-26)19(28)25-20(24-18)30-11-17(27)23-13-8-6-12(21)7-9-13/h2-10H,11H2,1H3,(H,23,27)(H,24,25,28)
InChIKey
GPTSEKKIJJXKQW-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.01572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.02300 195.1
[M+Na]+ 508.00494 200.5
[M+NH4]+ 503.04954 197.2
[M+K]+ 523.97888 199.7
[M-H]- 484.00844 197.2
[M+Na-2H]- 505.99039 199.7
[M]+ 485.01517 195.6
[M]- 485.01627 195.6
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.