CID 6254

69-78-3

Structural Information

Molecular Formula
C14H8N2O8S2
SMILES
C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey
KIUMMUBSPKGMOY-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2202
References

39320
Patents

395.9722 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.97948 177.7
[M+Na]+ 418.96142 187.8
[M+NH4]+ 414.00602 181.9
[M+K]+ 434.93536 186.6
[M-H]- 394.96492 180.5
[M+Na-2H]- 416.94687 181.4
[M]+ 395.97165 180.1
[M]- 395.97275 180.1
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