CID 720680

Methyl 4-[(2-methylphenyl)thio]-3-nitrobenzoate

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]+ 304.06380 164.2
[M+Na]+ 326.04574 178.6
[M+NH4]+ 321.09034 172.2
[M+K]+ 342.01968 172.6
[M-H]- 302.04924 169.5
[M+Na-2H]- 324.03119 172.0
[M]+ 303.05597 168.2
[M]- 303.05707 168.2
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.