CID 985658

B-raf in 14

Structural Information

Molecular Formula
C15H14BrN5O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)N)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C15H14BrN5O3S/c1-20-12-11(13(23)19-14(20)24)21(15(18-12)25-7-10(17)22)6-8-3-2-4-9(16)5-8/h2-5H,6-7H2,1H3,(H2,17,22)(H,19,23,24)
InChIKey
HKKJJBUQMXEHOW-UHFFFAOYSA-N
Compound name
2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

423.00006 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.00734 175.4
[M+Na]+ 445.98928 190.5
[M-H]- 421.99278 180.9
[M+NH4]+ 441.03388 187.4
[M+K]+ 461.96322 175.8
[M+H-H2O]+ 405.99732 174.0
[M+HCOO]- 467.99826 188.4
[M+CH3COO]- 482.01391 187.7
[M+Na-2H]- 443.97473 177.9
[M]+ 422.99951 198.9
[M]- 423.00061 198.9
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.