CID 365385

Nsc632998

Structural Information

Molecular Formula
C14H12N2O4S
SMILES
CC1=CC(=C(C=C1)SC2=C(C=C(C=C2)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S/c1-9-3-5-13(11(7-9)15(17)18)21-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3
InChIKey
MOZORIAOSRTCOV-UHFFFAOYSA-N
Compound name
4-methyl-1-(4-methyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0518 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05908 168.2
[M+Na]+ 327.04102 174.1
[M-H]- 303.04452 175.1
[M+NH4]+ 322.08562 181.3
[M+K]+ 343.01496 161.6
[M+H-H2O]+ 287.04906 168.9
[M+HCOO]- 349.05000 188.1
[M+CH3COO]- 363.06565 194.2
[M+Na-2H]- 325.02647 172.8
[M]+ 304.05125 167.0
[M]- 304.05235 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.