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 169.8
[M+Na]+ 343.04714 176.0
[M-H]- 319.05064 176.8
[M+NH4]+ 338.09174 183.5
[M+K]+ 359.02108 168.4
[M+H-H2O]+ 303.05518 165.8
[M+HCOO]- 365.05612 191.2
[M+CH3COO]- 379.07177 203.3
[M+Na-2H]- 341.03259 171.6
[M]+ 320.05737 169.7
[M]- 320.05847 169.7
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