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

2
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

patents stripe