CID 6331232

Nsc659759

Structural Information

Molecular Formula
C22H18N2O10S2
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O10S2/c25-22(34-14-15-4-2-1-3-5-15)23-18-10-8-16(20(12-18)35(28,29)30)6-7-17-9-11-19(24(26)27)13-21(17)36(31,32)33/h1-13H,14H2,(H,23,25)(H,28,29,30)(H,31,32,33)/b7-6+
InChIKey
ZKTMSBYMMYHRTK-VOTSOKGWSA-N
Compound name
2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-(phenylmethoxycarbonylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.0403 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.04758 216.1
[M+Na]+ 557.02952 217.2
[M-H]- 533.03302 221.4
[M+NH4]+ 552.07412 217.3
[M+K]+ 573.00346 207.6
[M+H-H2O]+ 517.03756 210.4
[M+HCOO]- 579.03850 225.1
[M+CH3COO]- 593.05415 227.8
[M+Na-2H]- 555.01497 224.0
[M]+ 534.03975 216.9
[M]- 534.04085 216.9
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.