CID 121834

1,5-aedans

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)
InChIKey
FBZFLXJHAMMUQM-UHFFFAOYSA-N
Compound name
5-(2-acetamidoethylamino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

198
Patents

308.08307 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 165.9
[M+Na]+ 331.07229 172.4
[M-H]- 307.07579 168.8
[M+NH4]+ 326.11689 180.7
[M+K]+ 347.04623 168.2
[M+H-H2O]+ 291.08033 159.2
[M+HCOO]- 353.08127 182.5
[M+CH3COO]- 367.09692 204.2
[M+Na-2H]- 329.05774 171.5
[M]+ 308.08252 168.4
[M]- 308.08362 168.4
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