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

77
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 140.0
[M+Na]+ 235.99880 147.4
[M-H]- 212.00230 142.9
[M+NH4]+ 231.04340 157.6
[M+K]+ 251.97274 140.7
[M+H-H2O]+ 196.00684 138.9
[M+HCOO]- 258.00778 158.6
[M+CH3COO]- 272.02343 176.7
[M+Na-2H]- 233.98425 143.9
[M]+ 213.00903 140.3
[M]- 213.01013 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