CID 20305712

2-[4-(aminomethyl)benzenesulfonyl]ethan-1-ol

Structural Information

Molecular Formula
C9H13NO3S
SMILES
C1=CC(=CC=C1CN)S(=O)(=O)CCO
InChI
InChI=1S/C9H13NO3S/c10-7-8-1-3-9(4-2-8)14(12,13)6-5-11/h1-4,11H,5-7,10H2
InChIKey
JFHKQOYOOBBCIF-UHFFFAOYSA-N
Compound name
2-[4-(aminomethyl)phenyl]sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

215.06161 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 144.5
[M+Na]+ 238.050828 152.2
[M-H]- 214.054334 146.5
[M+NH4]+ 233.095433 162.4
[M+K]+ 254.024768 148.4
[M+H-H2O]+ 198.058870 138.8
[M+HCOO]- 260.059811 162.0
[M+CH3COO]- 274.075461 182.8
[M+Na-2H]- 236.036276 148.4
[M]+ 215.06106142 145.6
[M]- 215.06215858 145.6
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

patents stripe