CID 501205

Schembl11221512

Structural Information

Molecular Formula
C14H14N2O5S
SMILES
CC1=C([N+](=CC=C1)[O-])S(=O)(=O)CC2=C(C(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H14N2O5S/c1-10-5-4-8-15(17)14(10)22(20,21)9-12-6-3-7-13(11(12)2)16(18)19/h3-8H,9H2,1-2H3
InChIKey
XVTWBYQXTZQNFB-UHFFFAOYSA-N
Compound name
3-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.06235 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06963 172.9
[M+Na]+ 345.05157 179.8
[M-H]- 321.05507 177.8
[M+NH4]+ 340.09617 183.8
[M+K]+ 361.02551 166.4
[M+H-H2O]+ 305.05961 173.8
[M+HCOO]- 367.06055 189.2
[M+CH3COO]- 381.07620 190.2
[M+Na-2H]- 343.03702 179.9
[M]+ 322.06180 171.6
[M]- 322.06290 171.6
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.