CID 2821592

Oprea1_033963

Structural Information

Molecular Formula
C8H8N4O2S
SMILES
CN(C)C1=C(C2=NSN=C2C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O2S/c1-11(2)6-4-3-5-7(10-15-9-5)8(6)12(13)14/h3-4H,1-2H3
InChIKey
DREQNHIYBAZRBH-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-nitro-2,1,3-benzothiadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

224.0368 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.044076 141.5
[M+Na]+ 247.026018 151.3
[M-H]- 223.029524 146.2
[M+NH4]+ 242.070623 160.3
[M+K]+ 262.999958 145.3
[M+H-H2O]+ 207.034060 138.9
[M+HCOO]- 269.035001 163.2
[M+CH3COO]- 283.050651 186.5
[M+Na-2H]- 245.011466 149.2
[M]+ 224.03625142 144.7
[M]- 224.03734858 144.7
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.