CID 257024

2,5-dibromo-3,4-dinitrothiophene

Structural Information

Molecular Formula
C4Br2N2O4S
SMILES
C1(=C(SC(=C1[N+](=O)[O-])Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C4Br2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
InChIKey
AHGHPBPARMANQD-UHFFFAOYSA-N
Compound name
2,5-dibromo-3,4-dinitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

161
Patents

329.79456 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.80184 149.8
[M+Na]+ 352.78378 161.0
[M-H]- 328.78728 157.2
[M+NH4]+ 347.82838 167.9
[M+K]+ 368.75772 139.1
[M+H-H2O]+ 312.79182 162.4
[M+HCOO]- 374.79276 164.8
[M+CH3COO]- 388.80841 197.1
[M+Na-2H]- 350.76923 156.0
[M]+ 329.79401 183.0
[M]- 329.79511 183.0
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

patents stripe