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

25
Patents

227.02522 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.03250 145.2
[M+Na]+ 250.01444 152.7
[M-H]- 226.01794 149.4
[M+NH4]+ 245.05904 163.0
[M+K]+ 265.98838 146.7
[M+H-H2O]+ 210.02248 143.6
[M+HCOO]- 272.02342 165.0
[M+CH3COO]- 286.03907 181.9
[M+Na-2H]- 247.99989 148.9
[M]+ 227.02467 147.6
[M]- 227.02577 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