CID 12629296

76186-72-6

Structural Information

Molecular Formula
C6Br2N4O4S
SMILES
C1(=C(C2=NSN=C2C(=C1[N+](=O)[O-])Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C6Br2N4O4S/c7-1-3-4(10-17-9-3)2(8)6(12(15)16)5(1)11(13)14
InChIKey
XEVOZPRNEPMHAF-UHFFFAOYSA-N
Compound name
4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

381.8007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.80798 149.3
[M+Na]+ 404.78992 161.1
[M-H]- 380.79342 156.2
[M+NH4]+ 399.83452 164.9
[M+K]+ 420.76386 139.7
[M+H-H2O]+ 364.79796 162.2
[M+HCOO]- 426.79890 163.4
[M+CH3COO]- 440.81455 204.3
[M+Na-2H]- 402.77537 159.0
[M]+ 381.80015 184.5
[M]- 381.80125 184.5
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

patents stripe