CID 3060313

77952-77-3

Structural Information

Molecular Formula
C14H15N5O6S
SMILES
CC1=NC(=C(N1CC2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H15N5O6S/c1-8-16-13(19(23)24)14(26-7-12(15)20)17(8)6-9-3-4-11(25-2)10(5-9)18(21)22/h3-5H,6-7H2,1-2H3,(H2,15,20)
InChIKey
XQUIWHSINICZJU-UHFFFAOYSA-N
Compound name
2-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.0743 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08158 184.7
[M+Na]+ 404.06352 189.2
[M-H]- 380.06702 189.2
[M+NH4]+ 399.10812 193.1
[M+K]+ 420.03746 177.3
[M+H-H2O]+ 364.07156 184.4
[M+HCOO]- 426.07250 202.7
[M+CH3COO]- 440.08815 207.8
[M+Na-2H]- 402.04897 188.2
[M]+ 381.07375 184.2
[M]- 381.07485 184.2
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.