CID 301433

2-[(5-nitrothiophen-2-yl)methylidene]propanedinitrile

Structural Information

Molecular Formula
C8H3N3O2S
SMILES
C1=C(SC(=C1)[N+](=O)[O-])C=C(C#N)C#N
InChI
InChI=1S/C8H3N3O2S/c9-4-6(5-10)3-7-1-2-8(14-7)11(12)13/h1-3H
InChIKey
WXXTURWZZJSFKU-UHFFFAOYSA-N
Compound name
2-[(5-nitrothiophen-2-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.9946 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.00188 170.8
[M+Na]+ 227.98382 180.4
[M-H]- 203.98732 175.0
[M+NH4]+ 223.02842 184.0
[M+K]+ 243.95776 174.9
[M+H-H2O]+ 187.99186 158.2
[M+HCOO]- 249.99280 180.7
[M+CH3COO]- 264.00845 210.9
[M+Na-2H]- 225.96927 169.8
[M]+ 204.99405 162.2
[M]- 204.99515 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe