CID 13431622

100704-06-1

Structural Information

Molecular Formula
C6H6ClNO
SMILES
CC1=C([N+](=CC=C1)[O-])Cl
InChI
InChI=1S/C6H6ClNO/c1-5-3-2-4-8(9)6(5)7/h2-4H,1H3
InChIKey
ZGHMADNNOPPAJO-UHFFFAOYSA-N
Compound name
2-chloro-3-methyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

143.0138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.021076 123.8
[M+Na]+ 166.003018 134.3
[M-H]- 142.006524 125.2
[M+NH4]+ 161.047623 144.4
[M+K]+ 181.976958 126.6
[M+H-H2O]+ 126.011060 124.2
[M+HCOO]- 188.012001 142.8
[M+CH3COO]- 202.027651 163.4
[M+Na-2H]- 163.988466 133.0
[M]+ 143.01325142 123.6
[M]- 143.01434858 123.6
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