CID 74895

2-amino-3,5-dinitrothiophene

Structural Information

Molecular Formula
C4H3N3O4S
SMILES
C1=C(SC(=C1[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C4H3N3O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H,5H2
InChIKey
DZRZHFOFVWAKGT-UHFFFAOYSA-N
Compound name
3,5-dinitrothiophen-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

276
Patents

188.98442 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99170 134.6
[M+Na]+ 211.97364 141.3
[M-H]- 187.97714 138.4
[M+NH4]+ 207.01824 153.3
[M+K]+ 227.94758 131.4
[M+H-H2O]+ 171.98168 137.5
[M+HCOO]- 233.98262 157.3
[M+CH3COO]- 247.99827 170.3
[M+Na-2H]- 209.95909 140.6
[M]+ 188.98387 130.5
[M]- 188.98497 130.5
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