CID 71743819

1440519-75-4

Structural Information

Molecular Formula
C9H9ClN2O
SMILES
CC1(C2=C(C=CC(=N2)Cl)C(=O)N1)C
InChI
InChI=1S/C9H9ClN2O/c1-9(2)7-5(8(13)12-9)3-4-6(10)11-7/h3-4H,1-2H3,(H,12,13)
InChIKey
CGQDOSSFUZYSDB-UHFFFAOYSA-N
Compound name
2-chloro-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

196.04034 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.047616 138.4
[M+Na]+ 219.029558 150.5
[M-H]- 195.033064 139.7
[M+NH4]+ 214.074163 160.8
[M+K]+ 235.003498 145.3
[M+H-H2O]+ 179.037600 133.3
[M+HCOO]- 241.038541 153.8
[M+CH3COO]- 255.054191 152.0
[M+Na-2H]- 217.015006 144.2
[M]+ 196.03979142 139.5
[M]- 196.04088858 139.5
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

patents stripe