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]+ 312.13024 166.3
[M+Na]+ 334.11218 173.6
[M-H]- 310.11568 171.5
[M+NH4]+ 329.15678 179.8
[M+K]+ 350.08612 174.1
[M+H-H2O]+ 294.12022 157.7
[M+HCOO]- 356.12116 190.7
[M+CH3COO]- 370.13681 221.2
[M+Na-2H]- 332.09763 167.6
[M]+ 311.12241 170.9
[M]- 311.12351 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.