CID 5134319

5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid

Structural Information

Molecular Formula
C14H16N2O6S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)CCC2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKey
CAPKHWMXDRXDIC-UHFFFAOYSA-N
Compound name
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

372.04498 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05226 180.5
[M+Na]+ 395.03420 187.2
[M-H]- 371.03770 182.9
[M+NH4]+ 390.07880 190.1
[M+K]+ 411.00814 180.4
[M+H-H2O]+ 355.04224 173.2
[M+HCOO]- 417.04318 190.0
[M+CH3COO]- 431.05883 210.7
[M+Na-2H]- 393.01965 183.1
[M]+ 372.04443 181.1
[M]- 372.04553 181.1
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