CID 3816409

476481-78-4

Structural Information

Molecular Formula
C16H16BrN5O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C16H16BrN5O3S/c1-21-13-12(14(24)20-16(21)25)22(15(17)19-13)7-8-26-9-11(23)18-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,23)(H,20,24,25)
InChIKey
ZMVQAAWWNRSSOO-UHFFFAOYSA-N
Compound name
2-[2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethylsulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.01572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.02300 178.4
[M+Na]+ 460.00494 192.5
[M-H]- 436.00844 183.9
[M+NH4]+ 455.04954 190.0
[M+K]+ 475.97888 178.0
[M+H-H2O]+ 420.01298 176.7
[M+HCOO]- 482.01392 191.9
[M+CH3COO]- 496.02957 190.4
[M+Na-2H]- 457.99039 182.2
[M]+ 437.01517 202.7
[M]- 437.01627 202.7
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.