CID 3705759

478250-32-7

Structural Information

Molecular Formula
C14H10N2O9S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H10N2O9S/c17-13(18)7-3-8(14(19)20)5-9(4-7)15-11-2-1-10(16(21)22)6-12(11)26(23,24)25/h1-6,15H,(H,17,18)(H,19,20)(H,23,24,25)
InChIKey
CMAKZKYZIKSINK-UHFFFAOYSA-N
Compound name
5-(4-nitro-2-sulfoanilino)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0107 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.01798 174.4
[M+Na]+ 404.99992 178.4
[M-H]- 381.00342 177.3
[M+NH4]+ 400.04452 181.9
[M+K]+ 420.97386 171.2
[M+H-H2O]+ 365.00796 171.1
[M+HCOO]- 427.00890 188.9
[M+CH3COO]- 441.02455 203.4
[M+Na-2H]- 402.98537 179.4
[M]+ 382.01015 173.9
[M]- 382.01125 173.9
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.