CID 3066577

Brn 5661668

Structural Information

Molecular Formula
C15H15N5O5S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])SCCC#N)[N+](=O)[O-]
InChI
InChI=1S/C15H15N5O5S/c1-10-17-14(20(23)24)15(26-7-3-6-16)18(10)9-11-4-5-13(25-2)12(8-11)19(21)22/h4-5,8H,3,7,9H2,1-2H3
InChIKey
UPFKFKSSGOXYDM-UHFFFAOYSA-N
Compound name
3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

377.07938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.08666 195.8
[M+Na]+ 400.06860 202.6
[M-H]- 376.07210 199.0
[M+NH4]+ 395.11320 203.7
[M+K]+ 416.04254 191.4
[M+H-H2O]+ 360.07664 187.9
[M+HCOO]- 422.07758 209.7
[M+CH3COO]- 436.09323 215.8
[M+Na-2H]- 398.05405 197.6
[M]+ 377.07883 191.6
[M]- 377.07993 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.