CID 104072

52084-84-1

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
C1=CC(=C2C=CC(=C(C2=C1)S(=O)(=O)O)N)CN
InChI
InChI=1S/C11H12N2O3S/c12-6-7-2-1-3-9-8(7)4-5-10(13)11(9)17(14,15)16/h1-5H,6,12-13H2,(H,14,15,16)
InChIKey
KTVWISLTJPDQQX-UHFFFAOYSA-N
Compound name
2-amino-5-(aminomethyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

252.05687 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06415 151.2
[M+Na]+ 275.04609 160.3
[M-H]- 251.04959 154.0
[M+NH4]+ 270.09069 168.4
[M+K]+ 291.02003 155.4
[M+H-H2O]+ 235.05413 145.5
[M+HCOO]- 297.05507 168.2
[M+CH3COO]- 311.07072 193.7
[M+Na-2H]- 273.03154 156.3
[M]+ 252.05632 151.2
[M]- 252.05742 151.2
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