CID 16227816

Cyanomethyl 4-sulfamoylbenzoate

Structural Information

Molecular Formula
C9H8N2O4S
SMILES
C1=CC(=CC=C1C(=O)OCC#N)S(=O)(=O)N
InChI
InChI=1S/C9H8N2O4S/c10-5-6-15-9(12)7-1-3-8(4-2-7)16(11,13)14/h1-4H,6H2,(H2,11,13,14)
InChIKey
FKRUTRMQCRUPCC-UHFFFAOYSA-N
Compound name
cyanomethyl 4-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02048 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02776 159.2
[M+Na]+ 263.00970 168.9
[M-H]- 239.01320 162.7
[M+NH4]+ 258.05430 174.7
[M+K]+ 278.98364 166.7
[M+H-H2O]+ 223.01774 146.6
[M+HCOO]- 285.01868 174.1
[M+CH3COO]- 299.03433 199.6
[M+Na-2H]- 260.99515 161.6
[M]+ 240.01993 156.6
[M]- 240.02103 156.6
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.