CID 7164673

Methyl 2-(methylsulfanyl)-5-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO4S
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC
InChI
InChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChIKey
BULMXSINASASPJ-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfanyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

227.02522 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 145.2
[M+Na]+ 250.014438 152.7
[M-H]- 226.017944 149.4
[M+NH4]+ 245.059043 163.0
[M+K]+ 265.988378 146.7
[M+H-H2O]+ 210.022480 143.6
[M+HCOO]- 272.023421 165.0
[M+CH3COO]- 286.039071 181.9
[M+Na-2H]- 247.999886 148.9
[M]+ 227.02467142 147.6
[M]- 227.02576858 147.6
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