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]+ 274.053236 159.1
[M+Na]+ 296.035178 165.7
[M-H]- 272.038684 166.1
[M+NH4]+ 291.079783 174.6
[M+K]+ 312.009118 157.6
[M+H-H2O]+ 256.043220 156.0
[M+HCOO]- 318.044161 178.6
[M+CH3COO]- 332.059811 190.7
[M+Na-2H]- 294.020626 162.7
[M]+ 273.04541142 159.4
[M]- 273.04650858 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