CID 92329

50402-56-7

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCN
InChI
InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
InChIKey
SJQRQOKXQKVJGJ-UHFFFAOYSA-N
Compound name
5-(2-aminoethylamino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

17502
Patents

266.0725 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.079776 154.8
[M+Na]+ 289.061718 162.5
[M-H]- 265.065224 157.5
[M+NH4]+ 284.106323 171.4
[M+K]+ 305.035658 157.7
[M+H-H2O]+ 249.069760 148.6
[M+HCOO]- 311.070701 172.2
[M+CH3COO]- 325.086351 195.9
[M+Na-2H]- 287.047166 161.1
[M]+ 266.07195142 155.6
[M]- 266.07304858 155.6
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