CID 12327191

4-nitro-3-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=CC(=C(C=C1C(=O)O)S)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4S/c9-7(10)4-1-2-5(8(11)12)6(13)3-4/h1-3,13H,(H,9,10)
InChIKey
AIZFMMQFUASJCC-UHFFFAOYSA-N
Compound name
4-nitro-3-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

198.99393 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00121 135.5
[M+Na]+ 221.98315 147.5
[M+NH4]+ 217.02775 143.1
[M+K]+ 237.95709 144.0
[M-H]- 197.98665 137.5
[M+Na-2H]- 219.96860 140.4
[M]+ 198.99338 137.9
[M]- 198.99448 137.9
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

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