CID 5134319

5136-34-5

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

50
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 181.3
[M+Na]+ 395.03420 189.1
[M+NH4]+ 390.07880 185.1
[M+K]+ 411.00814 183.6
[M-H]- 371.03770 181.5
[M+Na-2H]- 393.01965 184.9
[M]+ 372.04443 183.0
[M]- 372.04553 183.0
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