CID 507292

Ethyl n-[4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzoyl]carbamate

Structural Information

Molecular Formula
C16H16N2O6S
SMILES
CCOC(=O)NC(=O)C1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C16H16N2O6S/c1-2-24-16(20)17-15(19)13-8-6-12(7-9-13)11-25(22,23)14-5-3-4-10-18(14)21/h3-10H,2,11H2,1H3,(H,17,19,20)
InChIKey
FXWMFZCYEPHPNL-UHFFFAOYSA-N
Compound name
ethyl N-[4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0729 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08018 180.8
[M+Na]+ 387.06212 186.0
[M-H]- 363.06562 184.9
[M+NH4]+ 382.10672 190.3
[M+K]+ 403.03606 177.5
[M+H-H2O]+ 347.07016 176.8
[M+HCOO]- 409.07110 196.2
[M+CH3COO]- 423.08675 200.1
[M+Na-2H]- 385.04757 185.8
[M]+ 364.07235 182.1
[M]- 364.07345 182.1
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.