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

83
Patents

213.00958 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 140.0
[M+Na]+ 235.998798 147.4
[M-H]- 212.002304 142.9
[M+NH4]+ 231.043403 157.6
[M+K]+ 251.972738 140.7
[M+H-H2O]+ 196.006840 138.9
[M+HCOO]- 258.007781 158.6
[M+CH3COO]- 272.023431 176.7
[M+Na-2H]- 233.984246 143.9
[M]+ 213.00903142 140.3
[M]- 213.01012858 140.3
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