CID 155943672

Methyl2-[(dimethylcarbamoyl)sulfanyl]-5-nitrobenzoate

Structural Information

Molecular Formula
C11H12N2O5S
SMILES
CN(C)C(=O)SC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H12N2O5S/c1-12(2)11(15)19-9-5-4-7(13(16)17)6-8(9)10(14)18-3/h4-6H,1-3H3
InChIKey
OPQHWEUIVHWTHS-UHFFFAOYSA-N
Compound name
methyl 2-(dimethylcarbamoylsulfanyl)-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0467 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05398 159.8
[M+Na]+ 307.03592 165.3
[M-H]- 283.03942 164.9
[M+NH4]+ 302.08052 175.3
[M+K]+ 323.00986 160.6
[M+H-H2O]+ 267.04396 157.1
[M+HCOO]- 329.04490 179.6
[M+CH3COO]- 343.06055 196.6
[M+Na-2H]- 305.02137 161.7
[M]+ 284.04615 163.1
[M]- 284.04725 163.1
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.