CID 3061827

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

Structural Information

Molecular Formula
C12H9N5O6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N=C2N(C=C(S2)[N+](=O)[O-])CC(=O)N
InChI
InChI=1S/C12H9N5O6S/c13-9(18)5-15-6-10(17(22)23)24-12(15)14-11(19)7-2-1-3-8(4-7)16(20)21/h1-4,6H,5H2,(H2,13,18)
InChIKey
JELYDWWKRVQLOR-UHFFFAOYSA-N
Compound name
N-[3-(2-amino-2-oxoethyl)-5-nitro-1,3-thiazol-2-ylidene]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

351.02734 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03462 172.9
[M+Na]+ 374.01656 181.8
[M+NH4]+ 369.06116 177.0
[M+K]+ 389.99050 190.8
[M-H]- 350.02006 176.6
[M+Na-2H]- 372.00201 176.8
[M]+ 351.02679 174.7
[M]- 351.02789 174.7
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