CID 12463933

Imino(methyl)(4-nitrophenyl)-lambda6-sulfanone

Structural Information

Molecular Formula
C7H8N2O3S
SMILES
CS(=N)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O3S/c1-13(8,12)7-4-2-6(3-5-7)9(10)11/h2-5,8H,1H3
InChIKey
OSHPSKAPWFEQST-UHFFFAOYSA-N
Compound name
imino-methyl-(4-nitrophenyl)-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

200.02556 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.032836 136.0
[M+Na]+ 223.014778 143.6
[M-H]- 199.018284 140.3
[M+NH4]+ 218.059383 154.4
[M+K]+ 238.988718 136.6
[M+H-H2O]+ 183.022820 134.8
[M+HCOO]- 245.023761 156.9
[M+CH3COO]- 259.039411 176.5
[M+Na-2H]- 221.000226 143.9
[M]+ 200.02501142 134.6
[M]- 200.02610858 134.6
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