CID 118765

Einecs 252-350-0

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

312
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 169.8
[M+Na]+ 323.13998 174.4
[M-H]- 299.14348 172.1
[M+NH4]+ 318.18458 184.4
[M+K]+ 339.11392 170.9
[M+H-H2O]+ 283.14802 162.4
[M+HCOO]- 345.14896 187.0
[M+CH3COO]- 359.16461 206.3
[M+Na-2H]- 321.12543 171.2
[M]+ 300.15021 173.1
[M]- 300.15131 173.1
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