CID 3066575

Brn 5532982

Structural Information

Molecular Formula
C6H6N4O2S
SMILES
CC1=NC(=C(N1)[N+](=O)[O-])SCC#N
InChI
InChI=1S/C6H6N4O2S/c1-4-8-5(10(11)12)6(9-4)13-3-2-7/h3H2,1H3,(H,8,9)
InChIKey
VZSGONQDUWUESD-UHFFFAOYSA-N
Compound name
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02843 143.7
[M+Na]+ 221.01037 153.6
[M-H]- 197.01387 144.0
[M+NH4]+ 216.05497 159.3
[M+K]+ 236.98431 147.7
[M+H-H2O]+ 181.01841 134.2
[M+HCOO]- 243.01935 158.0
[M+CH3COO]- 257.03500 186.6
[M+Na-2H]- 218.99582 146.8
[M]+ 198.02060 138.0
[M]- 198.02170 138.0
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.