CID 3075490

4(3h)-isoquinolinone, 3,3-dimethyl-, 2-oxide

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1(C(=O)C2=CC=CC=C2C=[N+]1[O-])C
InChI
InChI=1S/C11H11NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7H,1-2H3
InChIKey
DKFRIHPRWJJCHM-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-oxidoisoquinolin-2-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

189.07898 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 138.3
[M+Na]+ 212.06820 148.5
[M-H]- 188.07170 141.1
[M+NH4]+ 207.11280 159.3
[M+K]+ 228.04214 140.8
[M+H-H2O]+ 172.07624 137.4
[M+HCOO]- 234.07718 159.1
[M+CH3COO]- 248.09283 174.0
[M+Na-2H]- 210.05365 148.2
[M]+ 189.07843 136.8
[M]- 189.07953 136.8
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