CID 5007910

3-(benzenesulfonyl)propan-1-amine

Structural Information

Molecular Formula
C9H13NO2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CCCN
InChI
InChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKey
GHNFGRIDWGVTNH-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

199.0667 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 141.4
[M+Na]+ 222.05592 148.9
[M-H]- 198.05942 144.6
[M+NH4]+ 217.10052 160.5
[M+K]+ 238.02986 145.5
[M+H-H2O]+ 182.06396 135.5
[M+HCOO]- 244.06490 160.3
[M+CH3COO]- 258.08055 182.0
[M+Na-2H]- 220.04137 146.2
[M]+ 199.06615 142.6
[M]- 199.06725 142.6
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