CID 350828

2,5-dichloro-3,4-dinitrothiophene

Structural Information

Molecular Formula
C4Cl2N2O4S
SMILES
C1(=C(SC(=C1[N+](=O)[O-])Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4Cl2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
InChIKey
UNRSLHGBQKYYSF-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,4-dinitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

241.89558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.90286 149.5
[M+Na]+ 264.88480 157.4
[M-H]- 240.88830 152.8
[M+NH4]+ 259.92940 167.7
[M+K]+ 280.85874 146.1
[M+H-H2O]+ 224.89284 155.4
[M+HCOO]- 286.89378 162.2
[M+CH3COO]- 300.90943 176.5
[M+Na-2H]- 262.87025 153.1
[M]+ 241.89503 150.0
[M]- 241.89613 150.0
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