CID 412065

2,2'-ethane-1,2-diylbis(5-nitrobenzenesulfonic acid)

Structural Information

Molecular Formula
C14H12N2O10S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)CCC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H12N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h3-8H,1-2H2,(H,21,22,23)(H,24,25,26)
InChIKey
HIWGPUSFNWIYHO-UHFFFAOYSA-N
Compound name
5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

431.99335 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.00063 189.6
[M+Na]+ 454.98257 191.6
[M-H]- 430.98607 192.6
[M+NH4]+ 450.02717 194.5
[M+K]+ 470.95651 178.3
[M+H-H2O]+ 414.99061 189.6
[M+HCOO]- 476.99155 199.4
[M+CH3COO]- 491.00720 202.4
[M+Na-2H]- 452.96802 199.9
[M]+ 431.99280 187.5
[M]- 431.99390 187.5
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