CID 118765

35079-64-2

Structural Information

Molecular Formula
C14H24N2O3S
SMILES
CCCCN(CCCCS(=O)(=O)O)C1=CC=C(C=C1)N
InChI
InChI=1S/C14H24N2O3S/c1-2-3-10-16(11-4-5-12-20(17,18)19)14-8-6-13(15)7-9-14/h6-9H,2-5,10-12,15H2,1H3,(H,17,18,19)
InChIKey
CSGNEKGWOJHKOI-UHFFFAOYSA-N
Compound name
4-(4-amino-N-butylanilino)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

279
Patents

300.15076 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15804 170.4
[M+Na]+ 323.13998 178.0
[M+NH4]+ 318.18458 176.1
[M+K]+ 339.11392 171.5
[M-H]- 299.14348 171.1
[M+Na-2H]- 321.12543 173.8
[M]+ 300.15021 171.8
[M]- 300.15131 171.8
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