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]+ 213.044076 147.5
[M+Na]+ 235.026018 157.0
[M-H]- 211.029524 147.7
[M+NH4]+ 230.070623 162.7
[M+K]+ 250.999958 151.0
[M+H-H2O]+ 195.034060 137.9
[M+HCOO]- 257.035001 161.6
[M+CH3COO]- 271.050651 189.3
[M+Na-2H]- 233.011466 150.3
[M]+ 212.03625142 142.2
[M]- 212.03734858 142.2
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

No patent data available for this compound.