CID 720680

288154-66-5

Structural Information

Molecular Formula
C15H13NO4S
SMILES
CC1=CC=CC=C1SC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO4S/c1-10-5-3-4-6-13(10)21-14-8-7-11(15(17)20-2)9-12(14)16(18)19/h3-9H,1-2H3
InChIKey
JYUIGHULZMFAPH-UHFFFAOYSA-N
Compound name
methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.05652 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.063796 166.8
[M+Na]+ 326.045738 173.6
[M-H]- 302.049244 173.9
[M+NH4]+ 321.090343 181.3
[M+K]+ 342.019678 165.8
[M+H-H2O]+ 286.053780 163.5
[M+HCOO]- 348.054721 186.1
[M+CH3COO]- 362.070371 196.9
[M+Na-2H]- 324.031186 169.6
[M]+ 303.05597142 169.2
[M]- 303.05706858 169.2
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

No patent data available for this compound.