CID 87147

2-(butylamino)ethanesulfonic acid

Structural Information

Molecular Formula
C6H15NO3S
SMILES
CCCCNCCS(=O)(=O)O
InChI
InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKey
IPRSYPLQDZLFFB-UHFFFAOYSA-N
Compound name
2-(butylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

181.07727 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.084546 138.0
[M+Na]+ 204.066488 144.4
[M-H]- 180.069994 136.8
[M+NH4]+ 199.111093 157.4
[M+K]+ 220.040428 142.3
[M+H-H2O]+ 164.074530 132.9
[M+HCOO]- 226.075471 155.2
[M+CH3COO]- 240.091121 177.8
[M+Na-2H]- 202.051936 142.0
[M]+ 181.07672142 140.8
[M]- 181.07781858 140.8
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