CID 9570919

95335-88-9

Structural Information

Molecular Formula
C12H17N5O5
SMILES
CCOC(=O)C/C(=N/N=C/1\C(C(=O)N(C(=O)N1C)C)N=O)/C
InChI
InChI=1S/C12H17N5O5/c1-5-22-8(18)6-7(2)13-14-10-9(15-21)11(19)17(4)12(20)16(10)3/h9H,5-6H2,1-4H3/b13-7+,14-10+
InChIKey
XRJGSLFDMSKXIW-SEWRKBRGSA-N
Compound name
ethyl (3E)-3-[(E)-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinylidene]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.12296 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.130236 166.3
[M+Na]+ 334.112178 173.6
[M-H]- 310.115684 171.5
[M+NH4]+ 329.156783 179.8
[M+K]+ 350.086118 174.1
[M+H-H2O]+ 294.120220 157.7
[M+HCOO]- 356.121161 190.7
[M+CH3COO]- 370.136811 221.2
[M+Na-2H]- 332.097626 167.6
[M]+ 311.12241142 170.9
[M]- 311.12350858 170.9
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

No patent data available for this compound.