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

6
Patents

195.01025 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01753 134.1
[M+Na]+ 217.99947 145.3
[M-H]- 194.00297 137.7
[M+NH4]+ 213.04407 153.9
[M+K]+ 233.97341 138.3
[M+H-H2O]+ 178.00751 132.3
[M+HCOO]- 240.00845 154.8
[M+CH3COO]- 254.02410 175.3
[M+Na-2H]- 215.98492 142.0
[M]+ 195.00970 136.5
[M]- 195.01080 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