CID 501143

Schembl7253998

Structural Information

Molecular Formula
C14H16N2O3S
SMILES
CC1=C(C=C(C=C1)N)C(C)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H16N2O3S/c1-10-6-7-12(15)9-13(10)11(2)20(18,19)14-5-3-4-8-16(14)17/h3-9,11H,15H2,1-2H3
InChIKey
BIIDPHYTZDPMPI-UHFFFAOYSA-N
Compound name
4-methyl-3-[1-(1-oxidopyridin-1-ium-2-yl)sulfonylethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

292.08817 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09545 163.5
[M+Na]+ 315.07739 171.1
[M-H]- 291.08089 167.8
[M+NH4]+ 310.12199 176.5
[M+K]+ 331.05133 161.4
[M+H-H2O]+ 275.08543 160.6
[M+HCOO]- 337.08637 179.1
[M+CH3COO]- 351.10202 191.4
[M+Na-2H]- 313.06284 167.9
[M]+ 292.08762 161.9
[M]- 292.08872 161.9
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