CID 5282250

Sits

Structural Information

Molecular Formula
C17H14N2O7S3
SMILES
CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
InChIKey
YJCCSLGGODRWKK-NSCUHMNNSA-N
Compound name
5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1514
References

8499
Patents

453.9963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00358 200.8
[M+Na]+ 476.98552 207.3
[M+NH4]+ 472.03012 203.1
[M+K]+ 492.95946 199.8
[M-H]- 452.98902 200.0
[M+Na-2H]- 474.97097 203.6
[M]+ 453.99575 202.4
[M]- 453.99685 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe