CID 95559493

Methyl 2-[(2-methyl-5-nitrophenyl)sulfanyl]benzoate

Structural Information

Molecular Formula
C15H13NO4S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])SC2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C15H13NO4S/c1-10-7-8-11(16(18)19)9-14(10)21-13-6-4-3-5-12(13)15(17)20-2/h3-9H,1-2H3
InChIKey
SNECQVAEDGDHAL-UHFFFAOYSA-N
Compound name
methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate
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]+ 304.06380 166.8
[M+Na]+ 326.04574 173.6
[M-H]- 302.04924 173.9
[M+NH4]+ 321.09034 181.3
[M+K]+ 342.01968 165.8
[M+H-H2O]+ 286.05378 163.5
[M+HCOO]- 348.05472 186.1
[M+CH3COO]- 362.07037 196.9
[M+Na-2H]- 324.03119 169.6
[M]+ 303.05597 169.2
[M]- 303.05707 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.