CID 21149540

Ns00061726

Structural Information

Molecular Formula
C17H17NO3S
SMILES
CC1=CC=C(C=C1)C2(CC=CC3=C2C(=CC=C3)N)S(=O)(=O)O
InChI
InChI=1S/C17H17NO3S/c1-12-7-9-14(10-8-12)17(22(19,20)21)11-3-5-13-4-2-6-15(18)16(13)17/h2-10H,11,18H2,1H3,(H,19,20,21)
InChIKey
YPNLSUNQJFYQQE-UHFFFAOYSA-N
Compound name
8-amino-1-(4-methylphenyl)-2H-naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.09293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.100206 170.5
[M+Na]+ 338.082148 179.3
[M-H]- 314.085654 176.5
[M+NH4]+ 333.126753 187.3
[M+K]+ 354.056088 173.7
[M+H-H2O]+ 298.090190 164.0
[M+HCOO]- 360.091131 185.4
[M+CH3COO]- 374.106781 202.9
[M+Na-2H]- 336.067596 176.3
[M]+ 315.09238142 170.9
[M]- 315.09347858 170.9
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

No patent data available for this compound.