CID 118467751

Incb-057643

Structural Information

Molecular Formula
C20H21N3O5S
SMILES
CC1(C(=O)N(C2=CC(=CC(=C2O1)C3=CN(C(=O)C4=C3C=CN4)C)S(=O)(=O)C)C)C
InChI
InChI=1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3
InChIKey
VZSAMEOETVNDQH-UHFFFAOYSA-N
Compound name
2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

835
Patents

415.12018 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.12746 197.5
[M+Na]+ 438.10940 211.2
[M-H]- 414.11290 203.4
[M+NH4]+ 433.15400 209.2
[M+K]+ 454.08334 206.3
[M+H-H2O]+ 398.11744 190.6
[M+HCOO]- 460.11838 207.2
[M+CH3COO]- 474.13403 223.2
[M+Na-2H]- 436.09485 199.9
[M]+ 415.11963 205.7
[M]- 415.12073 205.7
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