CID 19973470

3-chlorobenzene-1-sulfonyl isocyanate

Structural Information

Molecular Formula
C7H4ClNO3S
SMILES
C1=CC(=CC(=C1)Cl)S(=O)(=O)N=C=O
InChI
InChI=1S/C7H4ClNO3S/c8-6-2-1-3-7(4-6)13(11,12)9-5-10/h1-4H
InChIKey
BUFPYFZTTSMGCN-UHFFFAOYSA-N
Compound name
3-chloro-N-(oxomethylidene)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

216.96004 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.96732 139.1
[M+Na]+ 239.94926 149.9
[M-H]- 215.95276 145.2
[M+NH4]+ 234.99386 159.5
[M+K]+ 255.92320 145.9
[M+H-H2O]+ 199.95730 134.5
[M+HCOO]- 261.95824 156.8
[M+CH3COO]- 275.97389 183.8
[M+Na-2H]- 237.93471 145.5
[M]+ 216.95949 144.7
[M]- 216.96059 144.7
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