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]+ 382.081576 184.7
[M+Na]+ 404.063518 189.2
[M-H]- 380.067024 189.2
[M+NH4]+ 399.108123 193.1
[M+K]+ 420.037458 177.3
[M+H-H2O]+ 364.071560 184.4
[M+HCOO]- 426.072501 202.7
[M+CH3COO]- 440.088151 207.8
[M+Na-2H]- 402.048966 188.2
[M]+ 381.07375142 184.2
[M]- 381.07484858 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.