CID 3030903

Propanenitrile, 3-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-

Structural Information

Molecular Formula
C7H8N4O2S
SMILES
CC1=NC(=C(N1)[N+](=O)[O-])SCCC#N
InChI
InChI=1S/C7H8N4O2S/c1-5-9-6(11(12)13)7(10-5)14-4-2-3-8/h2,4H2,1H3,(H,9,10)
InChIKey
OADGSVVRRZRAQN-UHFFFAOYSA-N
Compound name
3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0368 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04408 137.9
[M+Na]+ 235.02602 148.1
[M+NH4]+ 230.07062 141.4
[M+K]+ 250.99996 142.7
[M-H]- 211.02952 131.5
[M+Na-2H]- 233.01147 139.2
[M]+ 212.03625 136.7
[M]- 212.03735 136.7
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

No patent data available for this compound.