CID 305559

5-methyl-4-nitro-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
CC1=C(C2=NSN=C2C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2S/c1-4-2-3-5-6(9-13-8-5)7(4)10(11)12/h2-3H,1H3
InChIKey
SMOABKKWZUJQDS-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

195.01025 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.017526 134.1
[M+Na]+ 217.999468 145.3
[M-H]- 194.002974 137.7
[M+NH4]+ 213.044073 153.9
[M+K]+ 233.973408 138.3
[M+H-H2O]+ 178.007510 132.3
[M+HCOO]- 240.008451 154.8
[M+CH3COO]- 254.024101 175.3
[M+Na-2H]- 215.984916 142.0
[M]+ 195.00970142 136.5
[M]- 195.01079858 136.5
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