CID 3060314

Brn 5169952

Structural Information

Molecular Formula
C14H13N5O5S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC#N)[N+](=O)[O-]
InChI
InChI=1S/C14H13N5O5S/c1-9-16-13(19(22)23)14(25-6-5-15)17(9)8-10-3-4-12(24-2)11(7-10)18(20)21/h3-4,7H,6,8H2,1-2H3
InChIKey
JYXLTNKUKFFNMH-UHFFFAOYSA-N
Compound name
2-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.06375 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07103 192.0
[M+Na]+ 386.05297 199.1
[M-H]- 362.05647 195.3
[M+NH4]+ 381.09757 200.3
[M+K]+ 402.02691 188.1
[M+H-H2O]+ 346.06101 184.1
[M+HCOO]- 408.06195 206.2
[M+CH3COO]- 422.07760 213.2
[M+Na-2H]- 384.03842 194.1
[M]+ 363.06320 187.4
[M]- 363.06430 187.4
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.