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 191.0
[M+Na]+ 508.00494 204.0
[M-H]- 484.00844 199.3
[M+NH4]+ 503.04954 200.2
[M+K]+ 523.97888 189.7
[M+H-H2O]+ 468.01298 188.6
[M+HCOO]- 530.01392 204.3
[M+CH3COO]- 544.02957 202.1
[M+Na-2H]- 505.99039 195.3
[M]+ 485.01517 214.7
[M]- 485.01627 214.7
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.