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]+ 216.06889 144.5
[M+Na]+ 238.05083 152.2
[M-H]- 214.05433 146.5
[M+NH4]+ 233.09543 162.4
[M+K]+ 254.02477 148.4
[M+H-H2O]+ 198.05887 138.8
[M+HCOO]- 260.05981 162.0
[M+CH3COO]- 274.07546 182.8
[M+Na-2H]- 236.03628 148.4
[M]+ 215.06106 145.6
[M]- 215.06216 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