CID 722902

300567-24-2

Structural Information

Molecular Formula
C12H13NO6S
SMILES
COC(=O)CCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H13NO6S/c1-18-11(14)5-6-20-10-4-3-8(12(15)19-2)7-9(10)13(16)17/h3-4,7H,5-6H2,1-2H3
InChIKey
XYRFGRPUSVXKBF-UHFFFAOYSA-N
Compound name
methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.04636 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05364 164.5
[M+Na]+ 322.03558 170.1
[M-H]- 298.03908 168.0
[M+NH4]+ 317.08018 179.0
[M+K]+ 338.00952 164.4
[M+H-H2O]+ 282.04362 161.9
[M+HCOO]- 344.04456 182.8
[M+CH3COO]- 358.06021 194.1
[M+Na-2H]- 320.02103 166.2
[M]+ 299.04581 169.2
[M]- 299.04691 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

patents stripe