CID 364687

Nsc631321

Structural Information

Molecular Formula
C10H7NO3
SMILES
CC1=[N+](C2=CC=CC=C2C(=O)C1=O)[O-]
InChI
InChI=1S/C10H7NO3/c1-6-9(12)10(13)7-4-2-3-5-8(7)11(6)14/h2-5H,1H3
InChIKey
DEUMHPKEGIBZSI-UHFFFAOYSA-N
Compound name
2-methyl-1-oxidoquinolin-1-ium-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04259 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04987 135.8
[M+Na]+ 212.03181 146.5
[M-H]- 188.03531 138.8
[M+NH4]+ 207.07641 154.8
[M+K]+ 228.00575 138.7
[M+H-H2O]+ 172.03985 134.6
[M+HCOO]- 234.04079 157.3
[M+CH3COO]- 248.05644 173.6
[M+Na-2H]- 210.01726 144.6
[M]+ 189.04204 134.7
[M]- 189.04314 134.7
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.