CID 3018669

76697-43-3

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CCCS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H11NO4S/c1-2-7-15(13,14)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3
InChIKey
VXRVZVNWVDJRGL-UHFFFAOYSA-N
Compound name
1-nitro-2-propylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

229.04088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 146.0
[M+Na]+ 252.030098 153.5
[M-H]- 228.033604 150.1
[M+NH4]+ 247.074703 163.6
[M+K]+ 268.004038 146.8
[M+H-H2O]+ 212.038140 144.7
[M+HCOO]- 274.039081 165.5
[M+CH3COO]- 288.054731 180.0
[M+Na-2H]- 250.015546 152.6
[M]+ 229.04033142 147.5
[M]- 229.04142858 147.5
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