CID 368185

Bis-dnp-hypotaurine

Structural Information

Molecular Formula
C14H11N5O10S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N(CCS(=O)O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O10S/c20-16(21)9-1-3-11(13(7-9)18(24)25)15(5-6-30(28)29)12-4-2-10(17(22)23)8-14(12)19(26)27/h1-4,7-8H,5-6H2,(H,28,29)
InChIKey
ORWXTDIZRPQLOY-UHFFFAOYSA-N
Compound name
2-(N-(2,4-dinitrophenyl)-2,4-dinitroanilino)ethanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.02267 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.02995 217.8
[M+Na]+ 464.01189 223.8
[M-H]- 440.01539 223.6
[M+NH4]+ 459.05649 227.0
[M+K]+ 479.98583 220.3
[M+H-H2O]+ 424.01993 194.3
[M+HCOO]- 486.02087 229.6
[M+CH3COO]- 500.03652 208.1
[M+Na-2H]- 461.99734 212.5
[M]+ 441.02212 204.4
[M]- 441.02322 204.4
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.