CID 34166

S-(p-tolyl) p-nitrothiobenzoate

Structural Information

Molecular Formula
C14H11NO3S
SMILES
CC1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO3S/c1-10-2-8-13(9-3-10)19-14(16)11-4-6-12(7-5-11)15(17)18/h2-9H,1H3
InChIKey
LMFTVBRXQOQHQC-UHFFFAOYSA-N
Compound name
S-(4-methylphenyl) 4-nitrobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

273.04596 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05324 159.1
[M+Na]+ 296.03518 165.7
[M-H]- 272.03868 166.1
[M+NH4]+ 291.07978 174.6
[M+K]+ 312.00912 157.6
[M+H-H2O]+ 256.04322 156.0
[M+HCOO]- 318.04416 178.6
[M+CH3COO]- 332.05981 190.7
[M+Na-2H]- 294.02063 162.7
[M]+ 273.04541 159.4
[M]- 273.04651 159.4
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