CID 393411

Nsc695265

Structural Information

Molecular Formula
C14H8N2O8S
SMILES
C1=CC(=C(C=C1SC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O8S/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey
SVMGGVKPYCCFKL-UHFFFAOYSA-N
Compound name
5-(3-carboxy-4-nitrophenyl)sulfanyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

364.00012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00740 175.6
[M+Na]+ 386.98934 178.7
[M-H]- 362.99284 179.4
[M+NH4]+ 382.03394 183.7
[M+K]+ 402.96328 167.0
[M+H-H2O]+ 346.99738 176.1
[M+HCOO]- 408.99832 191.5
[M+CH3COO]- 423.01397 196.4
[M+Na-2H]- 384.97479 179.5
[M]+ 363.99957 173.2
[M]- 364.00067 173.2
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