CID 494966

Nsc639747

Structural Information

Molecular Formula
C20H19BrN2O6S
SMILES
C1=CC=C(C=C1)N2C(=O)C3=C(C=CC(=C3)Br)N(C2=S)[C@@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O
InChI
InChI=1S/C20H19BrN2O6S/c21-10-6-7-13-12(8-10)18(28)22(11-4-2-1-3-5-11)20(30)23(13)19-17(27)16(26)15(25)14(9-24)29-19/h1-8,14-17,19,24-27H,9H2/t14-,15-,16-,17+,19-/m0/s1
InChIKey
VEEXGKNZCQXJBX-CWLGOENISA-N
Compound name
6-bromo-3-phenyl-2-sulfanylidene-1-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0147 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.02198 196.1
[M+Na]+ 517.00392 206.7
[M-H]- 493.00742 202.5
[M+NH4]+ 512.04852 202.6
[M+K]+ 532.97786 194.1
[M+H-H2O]+ 477.01196 193.9
[M+HCOO]- 539.01290 200.4
[M+CH3COO]- 553.02855 205.0
[M+Na-2H]- 514.98937 196.6
[M]+ 494.01415 215.1
[M]- 494.01525 215.1
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.