CID 76096

Phenylsulphonyl isocyanate

Structural Information

Molecular Formula
C7H5NO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N=C=O
InChI
InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
InChIKey
UJYAZVSPFMJCLW-UHFFFAOYSA-N
Compound name
N-(oxomethylidene)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3217
Patents

182.99901 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.006286 133.4
[M+Na]+ 205.988228 142.7
[M-H]- 181.991734 139.1
[M+NH4]+ 201.032833 154.0
[M+K]+ 221.962168 140.4
[M+H-H2O]+ 165.996270 127.5
[M+HCOO]- 227.997211 155.7
[M+CH3COO]- 242.012861 178.8
[M+Na-2H]- 203.973676 140.8
[M]+ 182.99846142 136.7
[M]- 182.99955858 136.7
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