CID 18751

3337-70-0

Structural Information

Molecular Formula
C8H8N2O6S
SMILES
COC(=O)NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O6S/c1-16-8(11)9-17(14,15)7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
AZXRVBPSEKZZFS-UHFFFAOYSA-N
Compound name
methyl N-(4-nitrophenyl)sulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

260.0103 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.017576 149.2
[M+Na]+ 282.999518 155.5
[M-H]- 259.003024 153.1
[M+NH4]+ 278.044123 164.6
[M+K]+ 298.973458 149.8
[M+H-H2O]+ 243.007560 147.1
[M+HCOO]- 305.008501 169.4
[M+CH3COO]- 319.024151 184.3
[M+Na-2H]- 280.984966 156.5
[M]+ 260.00975142 150.6
[M]- 260.01084858 150.6
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