CID 542531

4-(methylthio)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO4S
SMILES
CSC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
BPZVSOOQLVSCDF-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

213.00958 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 139.8
[M+Na]+ 235.99880 151.7
[M+NH4]+ 231.04340 147.3
[M+K]+ 251.97274 148.0
[M-H]- 212.00230 141.9
[M+Na-2H]- 233.98425 144.5
[M]+ 213.00903 142.3
[M]- 213.01013 142.3
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

patents stripe