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

6
Patents

320.05792 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.065196 169.8
[M+Na]+ 343.047138 176.0
[M-H]- 319.050644 176.8
[M+NH4]+ 338.091743 183.5
[M+K]+ 359.021078 168.4
[M+H-H2O]+ 303.055180 165.8
[M+HCOO]- 365.056121 191.2
[M+CH3COO]- 379.071771 203.3
[M+Na-2H]- 341.032586 171.6
[M]+ 320.05737142 169.7
[M]- 320.05846858 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