CID 336393

61717-41-7

Structural Information

Molecular Formula
C12H10N4O2S
SMILES
CN1C(=CN=C1CSC2=CC=C(C=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C12H10N4O2S/c1-15-11(14-7-12(15)16(17)18)8-19-10-4-2-9(6-13)3-5-10/h2-5,7H,8H2,1H3
InChIKey
QRJJJOHYJNDPRS-UHFFFAOYSA-N
Compound name
4-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05246 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05974 166.6
[M+Na]+ 297.04168 176.7
[M-H]- 273.04518 170.3
[M+NH4]+ 292.08628 179.9
[M+K]+ 313.01562 168.5
[M+H-H2O]+ 257.04972 155.6
[M+HCOO]- 319.05066 181.7
[M+CH3COO]- 333.06631 202.3
[M+Na-2H]- 295.02713 168.6
[M]+ 274.05191 162.4
[M]- 274.05301 162.4
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.