CID 50951

70017-22-0

Structural Information

Molecular Formula

C₈H₈N₂O₆S

SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)N

InChI

InChI=1S/C8H8N2O6S/c1-16-8(11)6-4-5(10(12)13)2-3-7(6)17(9,14)15/h2-4H,1H3,(H2,9,14,15)

InChIKey

RNHQISOXRONZMH-UHFFFAOYSA-N

Compound name

methyl 5-nitro-2-sulfamoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.0103 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.017576	148.7
[M+Na]+	282.999518	155.8
[M-H]-	259.003024	152.4
[M+NH4]+	278.044123	164.1
[M+K]+	298.973458	149.8
[M+H-H2O]+	243.007560	146.9
[M+HCOO]-	305.008501	168.2
[M+CH3COO]-	319.024151	185.6
[M+Na-2H]-	280.984966	154.5
[M]+	260.00975142	149.6
[M]-	260.01084858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe