CID 135410955

Chembl212982

Structural Information

Molecular Formula
C19H17FN4O5S
SMILES
CN(C)S(=O)(=O)OC1=C2CN(C(=O)C2=C(C3=NC=CN=C13)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C19H17FN4O5S/c1-23(2)30(27,28)29-18-13-10-24(9-11-3-5-12(20)6-4-11)19(26)14(13)17(25)15-16(18)22-8-7-21-15/h3-8,25H,9-10H2,1-2H3
InChIKey
JTTLHFCYBBBDEX-UHFFFAOYSA-N
Compound name
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoxalin-5-yl] N,N-dimethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

432.09036 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09764 198.5
[M+Na]+ 455.07958 208.5
[M-H]- 431.08308 202.9
[M+NH4]+ 450.12418 208.2
[M+K]+ 471.05352 203.9
[M+H-H2O]+ 415.08762 189.4
[M+HCOO]- 477.08856 209.7
[M+CH3COO]- 491.10421 229.0
[M+Na-2H]- 453.06503 201.0
[M]+ 432.08981 204.8
[M]- 432.09091 204.8
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