CID 547321

N-[(4-methylbenzenesulfonyl)methyl]formamide

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CNC=O
InChI
InChI=1S/C9H11NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-6H,7H2,1H3,(H,10,11)
InChIKey
XEHIIYMZJQMMCF-UHFFFAOYSA-N
Compound name
N-[(4-methylphenyl)sulfonylmethyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

68
Patents

213.04596 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 142.9
[M+Na]+ 236.03518 151.3
[M-H]- 212.03868 147.0
[M+NH4]+ 231.07978 161.8
[M+K]+ 252.00912 148.2
[M+H-H2O]+ 196.04322 137.0
[M+HCOO]- 258.04416 162.7
[M+CH3COO]- 272.05981 185.0
[M+Na-2H]- 234.02063 148.2
[M]+ 213.04541 146.2
[M]- 213.04651 146.2
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