CID 2724036

50402-57-8

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
C1=CC2=C(C(=C1)NCCN)C(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
InChIKey
XCNDHKWVELDQPO-UHFFFAOYSA-N
Compound name
8-(2-aminoethylamino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

266.0725 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 154.8
[M+Na]+ 289.06172 162.5
[M-H]- 265.06522 157.5
[M+NH4]+ 284.10632 171.4
[M+K]+ 305.03566 157.7
[M+H-H2O]+ 249.06976 148.6
[M+HCOO]- 311.07070 172.2
[M+CH3COO]- 325.08635 195.9
[M+Na-2H]- 287.04717 161.1
[M]+ 266.07195 155.6
[M]- 266.07305 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

No literature data available for this compound.

Patent stripe

patents stripe