CID 3061826

2-((2-methylbenzoyl)imino)-5-nitro-4-thiazoline-3-acetamide

Structural Information

Molecular Formula
C13H12N4O4S
SMILES
CC1=CC=CC=C1C(=O)N=C2N(C=C(S2)[N+](=O)[O-])CC(=O)N
InChI
InChI=1S/C13H12N4O4S/c1-8-4-2-3-5-9(8)12(19)15-13-16(6-10(14)18)7-11(22-13)17(20)21/h2-5,7H,6H2,1H3,(H2,14,18)
InChIKey
AIGLQRIURDEQJG-UHFFFAOYSA-N
Compound name
N-[3-(2-amino-2-oxoethyl)-5-nitro-1,3-thiazol-2-ylidene]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

320.05792 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06520 167.7
[M+Na]+ 343.04714 177.4
[M+NH4]+ 338.09174 173.2
[M+K]+ 359.02108 176.0
[M-H]- 319.05064 171.3
[M+Na-2H]- 341.03259 172.6
[M]+ 320.05737 170.0
[M]- 320.05847 170.0
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

patents stripe