CID 14763049

4-methoxybenzene-1-sulfonyl isocyanate

Structural Information

Molecular Formula
C8H7NO4S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N=C=O
InChI
InChI=1S/C8H7NO4S/c1-13-7-2-4-8(5-3-7)14(11,12)9-6-10/h2-5H,1H3
InChIKey
RGVBEISMHCYSNF-UHFFFAOYSA-N
Compound name
4-methoxy-N-(oxomethylidene)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

213.00958 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 140.4
[M+Na]+ 235.998798 149.9
[M-H]- 212.002304 146.2
[M+NH4]+ 231.043403 159.9
[M+K]+ 251.972738 147.9
[M+H-H2O]+ 196.006840 134.3
[M+HCOO]- 258.007781 162.5
[M+CH3COO]- 272.023431 185.1
[M+Na-2H]- 233.984246 146.9
[M]+ 213.00903142 145.9
[M]- 213.01012858 145.9
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