CID 458380

Schembl2627764

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCO
InChI
InChI=1S/C8H11NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5,9-10H,6H2,1H3
InChIKey
RBGJDWWIQLEBFF-UHFFFAOYSA-N
Compound name
N-(hydroxymethyl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

201.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05324 139.7
[M+Na]+ 224.03518 147.8
[M-H]- 200.03868 142.4
[M+NH4]+ 219.07978 158.4
[M+K]+ 240.00912 144.6
[M+H-H2O]+ 184.04322 134.1
[M+HCOO]- 246.04416 158.1
[M+CH3COO]- 260.05981 180.4
[M+Na-2H]- 222.02063 145.1
[M]+ 201.04541 141.4
[M]- 201.04651 141.4
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