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 174.7
[M+Na]+ 374.01656 178.2
[M-H]- 350.02006 181.1
[M+NH4]+ 369.06116 185.1
[M+K]+ 389.99050 167.1
[M+H-H2O]+ 334.02460 174.3
[M+HCOO]- 396.02554 196.1
[M+CH3COO]- 410.04119 201.7
[M+Na-2H]- 372.00201 179.7
[M]+ 351.02679 171.4
[M]- 351.02789 171.4
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